benzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate

C21H27N5O4 — CID 11732411

IUPACbenzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILES[N-]=[N+]=NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H27N5O4/c22-25-24-19(27)17-10-8-15(9-11-17)13-23-20(28)18-7-4-12-26(18)21(29)30-14-16-5-2-1-3-6-16/h1-3,5-6,15,17-18H,4,7-14H2,(H,23,28)/t15?,17?,18-/m0/s1
InChIKeyIGGHNJQGPJBSET-VJFUWPCTSA-N
MW413.48 g/mol
LogP3.55
Rot. Bonds6

About benzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 11732411) has the molecular formula C21H27N5O4 and a molecular weight of 413.48 g/mol. Its IUPAC name is benzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID11732411
Molecular FormulaC21H27N5O4
Molecular Weight413.48 g/mol
Exact Mass413.21
IUPAC Namebenzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate
SMILES[N-]=[N+]=NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C21H27N5O4/c22-25-24-19(27)17-10-8-15(9-11-17)13-23-20(28)18-7-4-12-26(18)21(29)30-14-16-5-2-1-3-6-16/h1-3,5-6,15,17-18H,4,7-14H2,(H,23,28)/t15?,17?,18-/m0/s1
InChIKeyIGGHNJQGPJBSET-VJFUWPCTSA-N
XLogP3.55
TPSA124.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 11811114
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
CID 90822117
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 59893762
benzyl 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 84576697
benzyl (2S)-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]carbamoyl]pyrrolidine-1-carboxylate
CID 13118734
ethyl (2S)-2-(benzylcarbamoyl)pyrrolidine-1-carboxylate
CID 110286155
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
benzyl (2R)-2-(benzenesulfonylcarbamoyl)pyrrolidine-1-carboxylate
CID 89441344
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate (CID 11732411) is benzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate is [N-]=[N+]=NC(=O)C1CCC(CNC(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is IGGHNJQGPJBSET-VJFUWPCTSA-N. The full InChI is InChI=1S/C21H27N5O4/c22-25-24-19(27)17-10-8-15(9-11-17)13-23-20(28)18-7-4-12-26(18)21(29)30-14-16-5-2-1-3-6-16/h1-3,5-6,15,17-18H,4,7-14H2,(H,23,28)/t15?,17?,18-/m0/s1.
What are the key properties of benzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 413.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(4-carbonazidoylcyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11732411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).