ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate

C14H17NO4 — CID 123926319

IUPACethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(O)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C14H17NO4/c1-2-19-13(17)14(18)8-9-15(12(14)16)10-11-6-4-3-5-7-11/h3-7,18H,2,8-10H2,1H3
InChIKeyQZFBZLMYBOKCMM-UHFFFAOYSA-N
MW263.29 g/mol
LogP0.71
Rot. Bonds4

About ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate

ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate (PubChem CID 123926319) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
PubChem CID123926319
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Nameethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(O)CCN(Cc2ccccc2)C1=O
InChIInChI=1S/C14H17NO4/c1-2-19-13(17)14(18)8-9-15(12(14)16)10-11-6-4-3-5-7-11/h3-7,18H,2,8-10H2,1H3
InChIKeyQZFBZLMYBOKCMM-UHFFFAOYSA-N
XLogP0.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 101479674
(3S)-1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylic acid
CID 118570434
ethyl 2-benzyl-1,6-dioxo-3,4,7,8-tetrahydroisoquinoline-8a-carboxylate
CID 15811875
ethyl 2-benzyl-1,6-dioxo-4a-phenyl-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 21219402
[(E)-3-(1-benzyl-3-ethyl-2-oxopyrrolidin-3-yl)prop-2-enyl] acetate
CID 122384978
ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
CID 83854421
ethyl 2-benzyl-4a-(3-methoxyphenyl)-1,6-dioxo-4,5,7,8-tetrahydro-3H-isoquinoline-8a-carboxylate
CID 21219406
ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate
CID 10496631
ethyl 6-benzyl-7a-hydroxy-3,3-dimethyl-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
CID 15307099
tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
ethyl 3-benzyl-2-oxo-6,6-diphenyl-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 135069210
2-benzyl-8-ethyl-2-azaspiro[4.5]decan-1-one
CID 126703053

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate (CID 123926319) is ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate is CCOC(=O)C1(O)CCN(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate?
The InChIKey is QZFBZLMYBOKCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO4/c1-2-19-13(17)14(18)8-9-15(12(14)16)10-11-6-4-3-5-7-11/h3-7,18H,2,8-10H2,1H3.
What are the key properties of ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate?
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 0.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 123926319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).