1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

C13H16N2O3 — CID 168697437

IUPAC1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(Cc2cccc(CO)c2)C1
InChIInChI=1S/C13H16N2O3/c14-13(18)11-5-12(17)15(7-11)6-9-2-1-3-10(4-9)8-16/h1-4,11,16H,5-8H2,(H2,14,18)
InChIKeyMCQQTZZQLWIWHW-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.01
Rot. Bonds4

About 1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 168697437) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID168697437
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(Cc2cccc(CO)c2)C1
InChIInChI=1S/C13H16N2O3/c14-13(18)11-5-12(17)15(7-11)6-9-2-1-3-10(4-9)8-16/h1-4,11,16H,5-8H2,(H2,14,18)
InChIKeyMCQQTZZQLWIWHW-UHFFFAOYSA-N
XLogP0.01
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-[(dimethylamino)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 168696325
5-oxo-1-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 168696080
1-[[3-(hydroxymethyl)phenyl]methyl]-4-sulfanylpyrrolidin-2-one
CID 168709549
4-(bromomethyl)-1-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-2-one
CID 168505147
1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 4963914
methyl 1-[(3-aminophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 168694329
(3S)-1-[(3-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 9146852
1-[(6-bromo-3-pyridinyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 168697385
5-oxo-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 168696082
methyl (3S)-1-[(3-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxylate
CID 91664291
1-[[4-(aminomethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168691470
1-[(2,4-difluorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 168697391

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide (CID 168697437) is 1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is NC(=O)C1CC(=O)N(Cc2cccc(CO)c2)C1.
What is the InChIKey of 1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is MCQQTZZQLWIWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c14-13(18)11-5-12(17)15(7-11)6-9-2-1-3-10(4-9)8-16/h1-4,11,16H,5-8H2,(H2,14,18).
What are the key properties of 1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide?
1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 248.28 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(hydroxymethyl)phenyl]methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 168697437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).