4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide

C13H17N3O4 — CID 60944721

IUPAC4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1cccc([N+](=O)[O-])c1)C(=O)C1CC(O)CN1
InChIInChI=1S/C13H17N3O4/c1-15(13(18)12-6-11(17)7-14-12)8-9-3-2-4-10(5-9)16(19)20/h2-5,11-12,14,17H,6-8H2,1H3
InChIKeyLFTWMIVVRSRXMX-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.28
Rot. Bonds4

About 4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide

4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 60944721) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
PubChem CID60944721
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
SMILESCN(Cc1cccc([N+](=O)[O-])c1)C(=O)C1CC(O)CN1
InChIInChI=1S/C13H17N3O4/c1-15(13(18)12-6-11(17)7-14-12)8-9-3-2-4-10(5-9)16(19)20/h2-5,11-12,14,17H,6-8H2,1H3
InChIKeyLFTWMIVVRSRXMX-UHFFFAOYSA-N
XLogP0.28
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2S)-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide
CID 61165078
4-amino-N-methyl-N-[(3-nitrophenyl)methyl]cyclopent-2-ene-1-carboxamide
CID 79210965
(2R,4S)-4-hydroxy-N-methyl-N-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 125153912
N-[(4-tert-butylphenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 60936759
N-[(4-cyanophenyl)methyl]-4-hydroxy-N-methylpyrrolidine-2-carboxamide
CID 54871079
2-bromo-N-methyl-N-[(3-nitrophenyl)methyl]acetamide
CID 63681423
4-hydroxy-N-(3-nitrophenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119670749
1-amino-N-methyl-N-[(3-nitrophenyl)methyl]cyclopropane-1-carboxamide
CID 65464041
2-amino-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54871470
2-chloro-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 54875128
2-methoxy-N-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 112685838
(2S)-N,N-dibenzyl-4-hydroxypyrrolidine-2-carboxamide
CID 59336257

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide (CID 60944721) is 4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide is CN(Cc1cccc([N+](=O)[O-])c1)C(=O)C1CC(O)CN1.
What is the InChIKey of 4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
The InChIKey is LFTWMIVVRSRXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-15(13(18)12-6-11(17)7-14-12)8-9-3-2-4-10(5-9)16(19)20/h2-5,11-12,14,17H,6-8H2,1H3.
What are the key properties of 4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide?
4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 279.30 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-methyl-N-[(3-nitrophenyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 60944721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).