acetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine

C66H131Cl5N12O11 — CID 161193470

IUPACacetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine
SMILESCC(=O)Cl.CC(=O)N1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(=O)N1[C@H](C)CNC[C@@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C.C[C@@H]1CNC[C@H](C)N1C.ClCCl.ClCCl
InChIInChI=1S/C13H24N2O3.C12H24N2O2.2C11H22N2O2.C8H16N2O.C7H16N2.C2H3ClO.2CH2Cl2/c1-9-7-14(12(17)18-13(4,5)6)8-10(2)15(9)11(3)16;1-9-7-14(8-10(2)13(9)6)11(15)16-12(3,4)5;2*1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-6-4-9-5-7(2)10(6)8(3)11;1-6-4-8-5-7(2)9(6)3;1-2(3)4;2*2-1-3/h9-10H,7-8H2,1-6H3;9-10H,7-8H2,1-6H3;2*8-9,12H,6-7H2,1-5H3;6-7,9H,4-5H2,1-3H3;6-8H,4-5H2,1-3H3;1H3;2*1H2/t2*9-,10+;2*8-,9+;2*6-,7+;;;
InChIKeyUUALKWFKJUGHDK-QXWVGSDTSA-N
MW1446.11 g/mol
LogP11.14
Rot. Bonds

About acetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine

acetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine (PubChem CID 161193470) has the molecular formula C66H131Cl5N12O11 and a molecular weight of 1446.11 g/mol. Its IUPAC name is acetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine.

Molecular Properties

Compound Nameacetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine
PubChem CID161193470
Molecular FormulaC66H131Cl5N12O11
Molecular Weight1446.11 g/mol
Exact Mass1442.85
IUPAC Nameacetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine
SMILESCC(=O)Cl.CC(=O)N1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(=O)N1[C@H](C)CNC[C@@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C.C[C@@H]1CNC[C@H](C)N1C.ClCCl.ClCCl
InChIInChI=1S/C13H24N2O3.C12H24N2O2.2C11H22N2O2.C8H16N2O.C7H16N2.C2H3ClO.2CH2Cl2/c1-9-7-14(12(17)18-13(4,5)6)8-10(2)15(9)11(3)16;1-9-7-14(8-10(2)13(9)6)11(15)16-12(3,4)5;2*1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-6-4-9-5-7(2)10(6)8(3)11;1-6-4-8-5-7(2)9(6)3;1-2(3)4;2*2-1-3/h9-10H,7-8H2,1-6H3;9-10H,7-8H2,1-6H3;2*8-9,12H,6-7H2,1-5H3;6-7,9H,4-5H2,1-3H3;6-8H,4-5H2,1-3H3;1H3;2*1H2/t2*9-,10+;2*8-,9+;2*6-,7+;;;
InChIKeyUUALKWFKJUGHDK-QXWVGSDTSA-N
XLogP11.14
TPSA230.45 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001446.11
LogP ≤ 511.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S,6R)-2,6-dimethylpiperazine
CID 162156200
tert-butyl (3S,5S)-3,5-dimethylpiperazine-1-carboxylate;hydrochloride
CID 71720972
tert-butyl 3,5-dimethylpiperazine-1-carboxylate;tert-butyl 4-ethyl-3,5-dimethylpiperazine-1-carboxylate
CID 161340584
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl (2R,6S)-4-acetyl-2,6-dimethylpiperazine-1-carboxylate
CID 166542546
tert-butyl (3R,5S)-3,5-dimethyl-4-(2-methylpropanoyl)piperazine-1-carboxylate
CID 169045086
1-O-tert-butyl 3-O,5-O-dimethyl (3S,5S)-piperidine-1,3,5-tricarboxylate;1-O-tert-butyl 3-O,5-O-dimethyl (3R,5S)-piperidine-1,3,5-tricarboxylate;dichloromethane;dimethyl piperidine-3,5-dicarboxylate
CID 158619539
1-[(2R)-2,6-dimethylpiperazin-1-yl]ethanone
CID 143550985
1-(2,6-dimethylpiperazin-1-yl)ethanone
CID 12914605
4-O-benzyl 1-O-tert-butyl (2R,6S)-2,6-dimethylpiperazine-1,4-dicarboxylate;benzyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate
CID 161087468
tert-butyl (3S,5R)-3,5-dimethyl-4-(oxetan-3-yl)piperazine-1-carboxylate;tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate;(2S)-2-methyl-1-(oxetan-3-yl)piperazine
CID 158767629
tert-butyl (3S,5R)-3-cyclopropyl-5-methylpiperazine-1-carboxylate
CID 155904722

Frequently Asked Questions

What is the IUPAC name of acetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine?
The IUPAC name of acetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine (CID 161193470) is acetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine.
What is the SMILES notation for acetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine?
The canonical SMILES for acetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine is CC(=O)Cl.CC(=O)N1[C@H](C)CN(C(=O)OC(C)(C)C)C[C@@H]1C.CC(=O)N1[C@H](C)CNC[C@@H]1C.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1.C[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H](C)N1C.C[C@@H]1CNC[C@H](C)N1C.ClCCl.ClCCl.
What is the InChIKey of acetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine?
The InChIKey is UUALKWFKJUGHDK-QXWVGSDTSA-N. The full InChI is InChI=1S/C13H24N2O3.C12H24N2O2.2C11H22N2O2.C8H16N2O.C7H16N2.C2H3ClO.2CH2Cl2/c1-9-7-14(12(17)18-13(4,5)6)8-10(2)15(9)11(3)16;1-9-7-14(8-10(2)13(9)6)11(15)16-12(3,4)5;2*1-8-6-13(7-9(2)12-8)10(14)15-11(3,4)5;1-6-4-9-5-7(2)10(6)8(3)11;1-6-4-8-5-7(2)9(6)3;1-2(3)4;2*2-1-3/h9-10H,7-8H2,1-6H3;9-10H,7-8H2,1-6H3;2*8-9,12H,6-7H2,1-5H3;6-7,9H,4-5H2,1-3H3;6-8H,4-5H2,1-3H3;1H3;2*1H2/t2*9-,10+;2*8-,9+;2*6-,7+;;;.
What are the key properties of acetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine?
acetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine has a molecular weight of 1446.11 g/mol, XLogP of 11.14, 0 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetyl chloride;tert-butyl (3R,5S)-4-acetyl-3,5-dimethylpiperazine-1-carboxylate;bis(tert-butyl (3S,5R)-3,5-dimethylpiperazine-1-carboxylate);tert-butyl (3R,5S)-3,4,5-trimethylpiperazine-1-carboxylate;bis(dichloromethane);1-[(2R,6S)-2,6-dimethylpiperazin-1-yl]ethanone;(2R,6S)-1,2,6-trimethylpiperazine is sourced from PubChem (CID 161193470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).