benzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate

C14H17NO4 — CID 57115981

IUPACbenzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate
SMILESO=CC(O)(C(=O)OCc1ccccc1)N1CCCC1
InChIInChI=1S/C14H17NO4/c16-11-14(18,15-8-4-5-9-15)13(17)19-10-12-6-2-1-3-7-12/h1-3,6-7,11,18H,4-5,8-10H2
InChIKeyAPPHHCBXQKDKQA-UHFFFAOYSA-N
MW263.29 g/mol
LogP0.71
Rot. Bonds5

About benzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate

benzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate (PubChem CID 57115981) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is benzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate.

Molecular Properties

Compound Namebenzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate
PubChem CID57115981
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namebenzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate
SMILESO=CC(O)(C(=O)OCc1ccccc1)N1CCCC1
InChIInChI=1S/C14H17NO4/c16-11-14(18,15-8-4-5-9-15)13(17)19-10-12-6-2-1-3-7-12/h1-3,6-7,11,18H,4-5,8-10H2
InChIKeyAPPHHCBXQKDKQA-UHFFFAOYSA-N
XLogP0.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

benzyl piperidine-1-carboxylate
CID 158057698
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (2S)-2-[(3aS,7aR)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate
CID 141477633
(2S)-3-formyl-4-oxo-2-[phenylmethoxycarbonyl(pyrrolidin-1-yl)amino]butanoic acid
CID 170549753
benzyl 2,2,4-trihydroxybutanoate
CID 91308618
benzyl N-piperidin-1-ylcarbamate
CID 3770567
dibenzyl 1,7-diaza-4,10-diazoniacyclododecane-1,7-dicarboxylate dichloride
CID 172851166
benzyl (2S)-2-[(2S)-1-oxopropan-2-yl]piperidine-1-carboxylate
CID 50899991
benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate
CID 135014037
benzyl aziridine-1-carboxylate;silane
CID 158496499
2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentyl]amino]-3-oxo-2-pyrrolidin-1-ylpropanoic acid
CID 175372932

Frequently Asked Questions

What is the IUPAC name of benzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate?
The IUPAC name of benzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate (CID 57115981) is benzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate.
What is the SMILES notation for benzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate?
The canonical SMILES for benzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate is O=CC(O)(C(=O)OCc1ccccc1)N1CCCC1.
What is the InChIKey of benzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate?
The InChIKey is APPHHCBXQKDKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c16-11-14(18,15-8-4-5-9-15)13(17)19-10-12-6-2-1-3-7-12/h1-3,6-7,11,18H,4-5,8-10H2.
What are the key properties of benzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate?
benzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate has a molecular weight of 263.29 g/mol, XLogP of 0.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-hydroxy-3-oxo-2-pyrrolidin-1-ylpropanoate is sourced from PubChem (CID 57115981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).