benzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate

C16H19NO4 — CID 154865357

IUPACbenzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate
SMILESCC(NC(=O)C1CCC(=O)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO4/c1-11(17-15(19)13-7-8-14(18)9-13)16(20)21-10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,19)
InChIKeyMVMXBDSLVJXZEZ-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.60
Rot. Bonds5

About benzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate

benzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate (PubChem CID 154865357) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is benzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate.

Molecular Properties

Compound Namebenzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate
PubChem CID154865357
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namebenzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate
SMILESCC(NC(=O)C1CCC(=O)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H19NO4/c1-11(17-15(19)13-7-8-14(18)9-13)16(20)21-10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,19)
InChIKeyMVMXBDSLVJXZEZ-UHFFFAOYSA-N
XLogP1.60
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2R)-2-(cyclohexanecarbonylamino)propanoate
CID 171356618
dibenzyl 2-[(1S)-3-oxocyclopentyl]propanedioate
CID 12038066
benzyl 2-(cyclopentylamino)propanoate
CID 123711216
benzyl N-[(1S)-4-oxo-2-(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 68602701
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate;hydrochloride
CID 16742165
(3R)-3-amino-4-oxo-4-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]butanoic acid
CID 102425705
benzyl (2S)-2-[[(2S)-2-isocyanopropanoyl]amino]propanoate
CID 102036636
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl (2S)-2-(1-chloroethoxycarbonylamino)propanoate
CID 141463204
benzyl (2S)-2-(benzylamino)propanoate
CID 15488196

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate?
The IUPAC name of benzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate (CID 154865357) is benzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate.
What is the SMILES notation for benzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate?
The canonical SMILES for benzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate is CC(NC(=O)C1CCC(=O)C1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate?
The InChIKey is MVMXBDSLVJXZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-11(17-15(19)13-7-8-14(18)9-13)16(20)21-10-12-5-3-2-4-6-12/h2-6,11,13H,7-10H2,1H3,(H,17,19).
What are the key properties of benzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate?
benzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate has a molecular weight of 289.33 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(3-oxocyclopentanecarbonyl)amino]propanoate is sourced from PubChem (CID 154865357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).