ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate

C15H19NO4 — CID 83854421

IUPACethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CO)CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C15H19NO4/c1-2-20-14(19)15(11-17)8-13(18)16(10-15)9-12-6-4-3-5-7-12/h3-7,17H,2,8-11H2,1H3
InChIKeyGJMOSAKZZKVBSR-UHFFFAOYSA-N
MW277.32 g/mol
LogP0.96
Rot. Bonds5

About ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate

ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 83854421) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID83854421
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nameethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(CO)CC(=O)N(Cc2ccccc2)C1
InChIInChI=1S/C15H19NO4/c1-2-20-14(19)15(11-17)8-13(18)16(10-15)9-12-6-4-3-5-7-12/h3-7,17H,2,8-11H2,1H3
InChIKeyGJMOSAKZZKVBSR-UHFFFAOYSA-N
XLogP0.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

diethyl 5-anilino-1-benzyl-2-oxopiperidine-4,4-dicarboxylate
CID 177394633
(4R)-1-benzyl-4-hydroxy-4-methylpyrrolidin-2-one
CID 98042329
ethyl 1-benzyl-3-hydroxy-2-oxopyrrolidine-3-carboxylate
CID 123926319
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 1-benzyl-3-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate;oxolane
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ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate
CID 10496631
ethyl 1-benzylcyclopropane-1-carboxylate
CID 12619318
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
1-O-benzyl 3-O-ethyl (3S)-3-(hydroxymethyl)pyrrolidine-1,3-dicarboxylate
CID 155818759
4-benzyl-2,2,7,7-tetramethyl-1,4-diazepan-5-one
CID 57087301
ethyl 6-benzyl-7a-hydroxy-3,3-dimethyl-7-oxo-4,5-dihydro-[1,2]dioxino[3,4-c]pyrrole-4a-carboxylate
CID 15307099
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CID 62353874

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate (CID 83854421) is ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)C1(CO)CC(=O)N(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is GJMOSAKZZKVBSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-2-20-14(19)15(11-17)8-13(18)16(10-15)9-12-6-4-3-5-7-12/h3-7,17H,2,8-11H2,1H3.
What are the key properties of ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate?
ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 277.32 g/mol, XLogP of 0.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(hydroxymethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 83854421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).