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

C12H15N3O3 — CID 168698266

IUPAC1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(c2cc(N)cc(CO)c2)C1
InChIInChI=1S/C12H15N3O3/c13-9-1-7(6-16)2-10(4-9)15-5-8(12(14)18)3-11(15)17/h1-2,4,8,16H,3,5-6,13H2,(H2,14,18)
InChIKeyBFIGEOIGEQHOSF-UHFFFAOYSA-N
MW249.27 g/mol
LogP-0.40
Rot. Bonds3

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

1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 168698266) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID168698266
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESNC(=O)C1CC(=O)N(c2cc(N)cc(CO)c2)C1
InChIInChI=1S/C12H15N3O3/c13-9-1-7(6-16)2-10(4-9)15-5-8(12(14)18)3-11(15)17/h1-2,4,8,16H,3,5-6,13H2,(H2,14,18)
InChIKeyBFIGEOIGEQHOSF-UHFFFAOYSA-N
XLogP-0.40
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-[3-amino-5-(hydroxymethyl)phenyl]-4-(chloromethyl)pyrrolidin-2-one
CID 168509338
S-[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707095
(3R)-1-(3-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076150
[1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683014
1-(4-aminophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697847
5-oxo-1-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 168697904
1-(4-amino-3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697901
1-[4-[(4-aminophenyl)methyl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 168698337
1-[3,5-bis(hydroxymethyl)phenyl]-4-chloropyrrolidin-2-one
CID 168689664
(3S)-1-[3-[(4R)-4-carbamoyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 94076238
1-(3,5-dichloro-4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697899
4-(aminomethyl)-1-[3,5-bis(hydroxymethyl)phenyl]pyrrolidin-2-one
CID 168661123

Frequently Asked Questions

What is the IUPAC name of 1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 168698266) is 1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is NC(=O)C1CC(=O)N(c2cc(N)cc(CO)c2)C1.
What is the InChIKey of 1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is BFIGEOIGEQHOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c13-9-1-7(6-16)2-10(4-9)15-5-8(12(14)18)3-11(15)17/h1-2,4,8,16H,3,5-6,13H2,(H2,14,18).
What are the key properties of 1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 249.27 g/mol, XLogP of -0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-amino-5-(hydroxymethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 168698266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).