2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide

C13H17N3O4 — CID 86796871

IUPAC2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-9-7-10(4-5-12(9)16(19)20)14-13(18)15-6-2-3-11(15)8-17/h4-5,7,11,17H,2-3,6,8H2,1H3,(H,14,18)
InChIKeyOHRSRSPHNSQHAG-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.89
Rot. Bonds3

About 2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide

2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide (PubChem CID 86796871) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide
PubChem CID86796871
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCCC2CO)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H17N3O4/c1-9-7-10(4-5-12(9)16(19)20)14-13(18)15-6-2-3-11(15)8-17/h4-5,7,11,17H,2-3,6,8H2,1H3,(H,14,18)
InChIKeyOHRSRSPHNSQHAG-UHFFFAOYSA-N
XLogP1.89
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-N-(3-chloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 47480669
(2R)-N-(3-methyl-4-nitrophenyl)-2-(1-methylpyrazol-4-yl)pyrrolidine-1-carboxamide
CID 99698166
2-(1H-imidazol-2-yl)-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
CID 86796873
4-[(1R)-1-hydroxyethyl]-N-(3-methyl-4-nitrophenyl)piperidine-1-carboxamide
CID 99777913
N-(4-acetylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 61409053
(2S)-N-(4-tert-butylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111104512
4-[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]benzoic acid
CID 61409989
(2S)-N-(3-methyl-4-nitrophenyl)-2-(1H-pyrazol-4-yl)piperidine-1-carboxamide
CID 99698277
(2S)-N-(3,5-dichloro-4-methylphenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 111116955
(3aS,6aR)-2-[(3-methyl-4-nitrophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088998
(2R)-N-(4-bromo-3-fluorophenyl)-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 75468005
(2R)-2-(hydroxymethyl)-N-[4-methyl-3-(3-methylbutoxy)phenyl]pyrrolidine-1-carboxamide
CID 111443382

Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide?
The IUPAC name of 2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide (CID 86796871) is 2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide is Cc1cc(NC(=O)N2CCCC2CO)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide?
The InChIKey is OHRSRSPHNSQHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-9-7-10(4-5-12(9)16(19)20)14-13(18)15-6-2-3-11(15)8-17/h4-5,7,11,17H,2-3,6,8H2,1H3,(H,14,18).
What are the key properties of 2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide?
2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-(3-methyl-4-nitrophenyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 86796871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).