acetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

C79H116Cl6N14O28 — CID 163447892

IUPACacetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(=O)Cl.CC(=O)N(C)CC(=O)OCc1cccnc1N(C)C(=O)OCCl.CCCC(=O)OCc1cccnc1N(C)C(=O)OCCl.CN(CC(=O)O)C(=O)OC(C)(C)C.CN(CC(=O)OCc1cccnc1N(C)C(=O)OCCl)C(=O)OC(C)(C)C.CNc1ncccc1CO.CNc1ncccc1COC(=O)CN(C)C(=O)OC(C)(C)C.CO.O=C(Cl)OCCl
InChIInChI=1S/C17H24ClN3O6.C15H23N3O4.C14H18ClN3O5.C13H17ClN2O4.C8H15NO4.C7H10N2O.C2H2Cl2O2.C2H3ClO.CH4O/c1-17(2,3)27-15(23)20(4)9-13(22)25-10-12-7-6-8-19-14(12)21(5)16(24)26-11-18;1-15(2,3)22-14(20)18(5)9-12(19)21-10-11-7-6-8-17-13(11)16-4;1-10(19)17(2)7-12(20)22-8-11-5-4-6-16-13(11)18(3)14(21)23-9-15;1-3-5-11(17)19-8-10-6-4-7-15-12(10)16(2)13(18)20-9-14;1-8(2,3)13-7(12)9(4)5-6(10)11;1-8-7-6(5-10)3-2-4-9-7;3-1-6-2(4)5;1-2(3)4;1-2/h6-8H,9-11H2,1-5H3;6-8H,9-10H2,1-5H3,(H,16,17);4-6H,7-9H2,1-3H3;4,6-7H,3,5,8-9H2,1-2H3;5H2,1-4H3,(H,10,11);2-4,10H,5H2,1H3,(H,8,9);1H2;1H3;2H,1H3
InChIKeyBEBAXZACJZWDEG-UHFFFAOYSA-N
MW1922.58 g/mol
LogP12.35
Rot. Bonds28

About acetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid

acetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (PubChem CID 163447892) has the molecular formula C79H116Cl6N14O28 and a molecular weight of 1922.58 g/mol. Its IUPAC name is acetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.

Molecular Properties

Compound Nameacetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
PubChem CID163447892
Molecular FormulaC79H116Cl6N14O28
Molecular Weight1922.58 g/mol
Exact Mass1918.62
IUPAC Nameacetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
SMILESCC(=O)Cl.CC(=O)N(C)CC(=O)OCc1cccnc1N(C)C(=O)OCCl.CCCC(=O)OCc1cccnc1N(C)C(=O)OCCl.CN(CC(=O)O)C(=O)OC(C)(C)C.CN(CC(=O)OCc1cccnc1N(C)C(=O)OCCl)C(=O)OC(C)(C)C.CNc1ncccc1CO.CNc1ncccc1COC(=O)CN(C)C(=O)OC(C)(C)C.CO.O=C(Cl)OCCl
InChIInChI=1S/C17H24ClN3O6.C15H23N3O4.C14H18ClN3O5.C13H17ClN2O4.C8H15NO4.C7H10N2O.C2H2Cl2O2.C2H3ClO.CH4O/c1-17(2,3)27-15(23)20(4)9-13(22)25-10-12-7-6-8-19-14(12)21(5)16(24)26-11-18;1-15(2,3)22-14(20)18(5)9-12(19)21-10-11-7-6-8-17-13(11)16-4;1-10(19)17(2)7-12(20)22-8-11-5-4-6-16-13(11)18(3)14(21)23-9-15;1-3-5-11(17)19-8-10-6-4-7-15-12(10)16(2)13(18)20-9-14;1-8(2,3)13-7(12)9(4)5-6(10)11;1-8-7-6(5-10)3-2-4-9-7;3-1-6-2(4)5;1-2(3)4;1-2/h6-8H,9-11H2,1-5H3;6-8H,9-10H2,1-5H3,(H,16,17);4-6H,7-9H2,1-3H3;4,6-7H,3,5,8-9H2,1-2H3;5H2,1-4H3,(H,10,11);2-4,10H,5H2,1H3,(H,8,9);1H2;1H3;2H,1H3
InChIKeyBEBAXZACJZWDEG-UHFFFAOYSA-N
XLogP12.35
TPSA512.39 Ų
H-Bond Donors5
H-Bond Acceptors34
Rotatable Bonds28
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001922.58
LogP ≤ 512.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze acetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The IUPAC name of acetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid (CID 163447892) is acetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid.
What is the SMILES notation for acetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The canonical SMILES for acetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is CC(=O)Cl.CC(=O)N(C)CC(=O)OCc1cccnc1N(C)C(=O)OCCl.CCCC(=O)OCc1cccnc1N(C)C(=O)OCCl.CN(CC(=O)O)C(=O)OC(C)(C)C.CN(CC(=O)OCc1cccnc1N(C)C(=O)OCCl)C(=O)OC(C)(C)C.CNc1ncccc1CO.CNc1ncccc1COC(=O)CN(C)C(=O)OC(C)(C)C.CO.O=C(Cl)OCCl.
What is the InChIKey of acetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
The InChIKey is BEBAXZACJZWDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O6.C15H23N3O4.C14H18ClN3O5.C13H17ClN2O4.C8H15NO4.C7H10N2O.C2H2Cl2O2.C2H3ClO.CH4O/c1-17(2,3)27-15(23)20(4)9-13(22)25-10-12-7-6-8-19-14(12)21(5)16(24)26-11-18;1-15(2,3)22-14(20)18(5)9-12(19)21-10-11-7-6-8-17-13(11)16-4;1-10(19)17(2)7-12(20)22-8-11-5-4-6-16-13(11)18(3)14(21)23-9-15;1-3-5-11(17)19-8-10-6-4-7-15-12(10)16(2)13(18)20-9-14;1-8(2,3)13-7(12)9(4)5-6(10)11;1-8-7-6(5-10)3-2-4-9-7;3-1-6-2(4)5;1-2(3)4;1-2/h6-8H,9-11H2,1-5H3;6-8H,9-10H2,1-5H3,(H,16,17);4-6H,7-9H2,1-3H3;4,6-7H,3,5,8-9H2,1-2H3;5H2,1-4H3,(H,10,11);2-4,10H,5H2,1H3,(H,8,9);1H2;1H3;2H,1H3.
What are the key properties of acetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid?
acetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid has a molecular weight of 1922.58 g/mol, XLogP of 12.35, 28 rotatable bonds, 5 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[acetyl(methyl)amino]acetate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl butanoate;[2-[chloromethoxycarbonyl(methyl)amino]-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;chloromethyl carbonochloridate;methanol;[2-(methylamino)-3-pyridinyl]methanol;[2-(methylamino)-3-pyridinyl]methyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetate;2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid is sourced from PubChem (CID 163447892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).