tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine

C34H49Cl2N3O8 — CID 172717342

IUPACtert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NCc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O3.C10H18O5.C7H8ClN/c1-17(2,3)23-16(22)20-9-8-13(11-20)15(21)19-10-12-4-6-14(18)7-5-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-7-3-1-6(5-9)2-4-7/h4-7,13H,8-11H2,1-3H3,(H,19,21);1-6H3;1-4H,5,9H2
InChIKeyGASUYRALXINGNN-UHFFFAOYSA-N
MW698.69 g/mol
LogP7.89
Rot. Bonds4

About tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine

tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine (PubChem CID 172717342) has the molecular formula C34H49Cl2N3O8 and a molecular weight of 698.69 g/mol. Its IUPAC name is tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine.

Molecular Properties

Compound Nametert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine
PubChem CID172717342
Molecular FormulaC34H49Cl2N3O8
Molecular Weight698.69 g/mol
Exact Mass697.29
IUPAC Nametert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine
SMILESCC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NCc1ccc(Cl)cc1
InChIInChI=1S/C17H23ClN2O3.C10H18O5.C7H8ClN/c1-17(2,3)23-16(22)20-9-8-13(11-20)15(21)19-10-12-4-6-14(18)7-5-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-7-3-1-6(5-9)2-4-7/h4-7,13H,8-11H2,1-3H3,(H,19,21);1-6H3;1-4H,5,9H2
InChIKeyGASUYRALXINGNN-UHFFFAOYSA-N
XLogP7.89
TPSA146.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.69
LogP ≤ 57.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylcarbamoyl]pyrrolidine-1-carboxylate
CID 142744147
tert-butyl 4-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51218821
tert-butyl 4-[[4-(diethylaminomethyl)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 40707660
tert-butyl 4-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111131754
tert-butyl 3-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 56552152
tert-butyl 3-(pyridin-4-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 51253317
tert-butyl (3R)-3-[(4-cyanophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 94044438
3-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]amino]methyl]benzoic acid
CID 172875964
tert-butyl 3-[(2-chloro-6-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 71630780
tert-butyl (3R)-3-[[(4-chlorobenzoyl)amino]methyl]pyrrolidine-1-carboxylate
CID 58748194
tert-butyl 4-[(4-chlorophenyl)methylamino]azepane-1-carboxylate
CID 103980818
tert-butyl 3-[(3-fluoro-2-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 129067461

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine?
The IUPAC name of tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine (CID 172717342) is tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine.
What is the SMILES notation for tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine?
The canonical SMILES for tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine is CC(C)(C)OC(=O)N1CCC(C(=O)NCc2ccc(Cl)cc2)C1.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.NCc1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine?
The InChIKey is GASUYRALXINGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3.C10H18O5.C7H8ClN/c1-17(2,3)23-16(22)20-9-8-13(11-20)15(21)19-10-12-4-6-14(18)7-5-12;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;8-7-3-1-6(5-9)2-4-7/h4-7,13H,8-11H2,1-3H3,(H,19,21);1-6H3;1-4H,5,9H2.
What are the key properties of tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine?
tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine has a molecular weight of 698.69 g/mol, XLogP of 7.89, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-chlorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;(4-chlorophenyl)methanamine is sourced from PubChem (CID 172717342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).