benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate

C17H24N2O3 — CID 174989409

IUPACbenzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-12(2)15(19-16(20)14-9-6-10-18-14)17(21)22-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15,18H,6,9-11H2,1-2H3,(H,19,20)/t14-,15?/m0/s1
InChIKeyHPFQGHBFTWMLPN-MLCCFXAWSA-N
MW304.39 g/mol
LogP1.62
Rot. Bonds6

About benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate

benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate (PubChem CID 174989409) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namebenzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
PubChem CID174989409
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namebenzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
SMILESCC(C)C(NC(=O)[C@@H]1CCCN1)C(=O)OCc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-12(2)15(19-16(20)14-9-6-10-18-14)17(21)22-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15,18H,6,9-11H2,1-2H3,(H,19,20)/t14-,15?/m0/s1
InChIKeyHPFQGHBFTWMLPN-MLCCFXAWSA-N
XLogP1.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-3,3-diphenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
CID 154612158
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
benzyl N-[2-hydroxy-4-methyl-1-oxo-1-[(2S)-pyrrolidin-2-yl]pentan-3-yl]carbamate
CID 154362840
(2S,3R)-3-phenylmethoxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoic acid;propylazanide;hydrochloride
CID 131724055
benzyl (4R)-5-amino-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoate
CID 22814959
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
benzyl (2S)-2-[[(2R)-2-[(2-hydroxy-2-piperidin-2-ylacetyl)amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 54314133
N-(4-phenylbutan-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119262921
methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
benzyl (2R)-2-[[(2S)-3-methyl-1-oxo-1-phenylmethoxybutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 92842574
(2R)-N-(1-amino-3-methyl-1-oxobutan-2-yl)piperidine-2-carboxamide
CID 106344923

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate?
The IUPAC name of benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate (CID 174989409) is benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate.
What is the SMILES notation for benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate?
The canonical SMILES for benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate is CC(C)C(NC(=O)[C@@H]1CCCN1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate?
The InChIKey is HPFQGHBFTWMLPN-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12(2)15(19-16(20)14-9-6-10-18-14)17(21)22-11-13-7-4-3-5-8-13/h3-5,7-8,12,14-15,18H,6,9-11H2,1-2H3,(H,19,20)/t14-,15?/m0/s1.
What are the key properties of benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate?
benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate has a molecular weight of 304.39 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate is sourced from PubChem (CID 174989409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).