benzyl 3-(pyrrolidine-2-carbonylamino)butanoate

C16H22N2O3 — CID 18339709

IUPACbenzyl 3-(pyrrolidine-2-carbonylamino)butanoate
SMILESCC(CC(=O)OCc1ccccc1)NC(=O)C1CCCN1
InChIInChI=1S/C16H22N2O3/c1-12(18-16(20)14-8-5-9-17-14)10-15(19)21-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17H,5,8-11H2,1H3,(H,18,20)
InChIKeyQCDUHQJZLFFRKK-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.38
Rot. Bonds6

About benzyl 3-(pyrrolidine-2-carbonylamino)butanoate

benzyl 3-(pyrrolidine-2-carbonylamino)butanoate (PubChem CID 18339709) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is benzyl 3-(pyrrolidine-2-carbonylamino)butanoate.

Molecular Properties

Compound Namebenzyl 3-(pyrrolidine-2-carbonylamino)butanoate
PubChem CID18339709
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namebenzyl 3-(pyrrolidine-2-carbonylamino)butanoate
SMILESCC(CC(=O)OCc1ccccc1)NC(=O)C1CCCN1
InChIInChI=1S/C16H22N2O3/c1-12(18-16(20)14-8-5-9-17-14)10-15(19)21-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17H,5,8-11H2,1H3,(H,18,20)
InChIKeyQCDUHQJZLFFRKK-UHFFFAOYSA-N
XLogP1.38
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 174989409
benzyl (2S)-3,3-diphenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
CID 154612158
N-(4-phenylbutan-2-yl)piperidine-2-carboxamide;hydrochloride
CID 119262921
benzyl (4R)-5-amino-5-oxo-4-[[(2S)-pyrrolidine-2-carbonyl]amino]pentanoate
CID 22814959
methyl 3-[[(2R)-piperidine-2-carbonyl]amino]butanoate;hydrochloride
CID 119695157
methyl 3-(piperidine-2-carbonylamino)butanoate;hydrochloride
CID 119274282
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
(4-oxo-4-phenylmethoxybutan-2-yl)carbamic acid
CID 144536072
methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
benzyl 3-[3-(pyrrolidine-2-carbonylamino)propanoylamino]propanoate
CID 129137633
benzyl N-[2-hydroxy-4-methyl-1-oxo-1-[(2S)-pyrrolidin-2-yl]pentan-3-yl]carbamate
CID 154362840

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(pyrrolidine-2-carbonylamino)butanoate?
The IUPAC name of benzyl 3-(pyrrolidine-2-carbonylamino)butanoate (CID 18339709) is benzyl 3-(pyrrolidine-2-carbonylamino)butanoate.
What is the SMILES notation for benzyl 3-(pyrrolidine-2-carbonylamino)butanoate?
The canonical SMILES for benzyl 3-(pyrrolidine-2-carbonylamino)butanoate is CC(CC(=O)OCc1ccccc1)NC(=O)C1CCCN1.
What is the InChIKey of benzyl 3-(pyrrolidine-2-carbonylamino)butanoate?
The InChIKey is QCDUHQJZLFFRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-12(18-16(20)14-8-5-9-17-14)10-15(19)21-11-13-6-3-2-4-7-13/h2-4,6-7,12,14,17H,5,8-11H2,1H3,(H,18,20).
What are the key properties of benzyl 3-(pyrrolidine-2-carbonylamino)butanoate?
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate has a molecular weight of 290.36 g/mol, XLogP of 1.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(pyrrolidine-2-carbonylamino)butanoate is sourced from PubChem (CID 18339709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).