benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate

C14H19N3O3 — CID 90822117

IUPACbenzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESNCNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19N3O3/c15-10-16-13(18)12-7-4-8-17(12)14(19)20-9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,15H2,(H,16,18)/t12-/m0/s1
InChIKeyXBYUMIPAYCIBGX-LBPRGKRZSA-N
MW277.32 g/mol
LogP0.82
Rot. Bonds4

About benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate

benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate (PubChem CID 90822117) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
PubChem CID90822117
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Namebenzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate
SMILESNCNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C14H19N3O3/c15-10-16-13(18)12-7-4-8-17(12)14(19)20-9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,15H2,(H,16,18)/t12-/m0/s1
InChIKeyXBYUMIPAYCIBGX-LBPRGKRZSA-N
XLogP0.82
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze benzyl (2S)-2-(aminomethylcarbamoyl)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 2-(prop-2-enylcarbamoyl)pyrrolidine-1-carboxylate
CID 84576697
benzyl (2S)-2-(cyclopentylcarbamoyl)pyrrolidine-1-carboxylate
CID 759070
benzyl 2-benzoylpyrrolidine-1-carboxylate
CID 110357682
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 (2S)-2-(4-phenylbutylcarbamoyl)piperidine-1-carboxylate
CID 59893762
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl (2R)-2-(benzenesulfonylcarbamoyl)pyrrolidine-1-carboxylate
CID 89441344
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
benzyl 2-[(1-methoxy-1-oxopropan-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 4092929
benzyl (2S)-2-[(4-isocyanatocyclohexyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 11811114
benzyl (2R)-2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 667614

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate (CID 90822117) is benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate is NCNC(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate?
The InChIKey is XBYUMIPAYCIBGX-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H19N3O3/c15-10-16-13(18)12-7-4-8-17(12)14(19)20-9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,15H2,(H,16,18)/t12-/m0/s1.
What are the key properties of benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate?
benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(aminomethylcarbamoyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 90822117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).