3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide

C18H19N3O4 — CID 38442258

IUPAC3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCN(c2ccccc2)C1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C18H19N3O4/c22-17-10-14(6-7-16(17)21(24)25)18(23)19-11-13-8-9-20(12-13)15-4-2-1-3-5-15/h1-7,10,13,22H,8-9,11-12H2,(H,19,23)/t13-/m1/s1
InChIKeyQHCVGKWHTPWUFV-CYBMUJFWSA-N
MW341.37 g/mol
LogP2.56
Rot. Bonds5

About 3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide

3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide (PubChem CID 38442258) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide
PubChem CID38442258
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide
SMILESO=C(NC[C@H]1CCN(c2ccccc2)C1)c1ccc([N+](=O)[O-])c(O)c1
InChIInChI=1S/C18H19N3O4/c22-17-10-14(6-7-16(17)21(24)25)18(23)19-11-13-8-9-20(12-13)15-4-2-1-3-5-15/h1-7,10,13,22H,8-9,11-12H2,(H,19,23)/t13-/m1/s1
InChIKeyQHCVGKWHTPWUFV-CYBMUJFWSA-N
XLogP2.56
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.56
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

2-(2-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]acetamide
CID 43064994
N-(cyclohexylmethyl)-3-hydroxy-4-nitrobenzamide
CID 17409199
3-fluoro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957565
N-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 38442601
[4-[(1-phenylpyrrolidin-3-yl)methylcarbamoyl]phenyl] 3-nitrobenzenesulfonate
CID 46441595
N-[(1-phenylpyrrolidin-3-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 46403235
3-fluoro-N-[(1-methylpyrrolidin-3-yl)methyl]-4-nitrobenzamide
CID 62681454
6-methyl-3-nitro-2-oxo-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-1H-pyridine-4-carboxamide
CID 124877536
4-(methanesulfonamido)-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 47026976
3-ethoxy-N-[(1-phenylpyrrolidin-3-yl)methyl]-4-propoxybenzamide
CID 46441486
1-(3-nitrophenyl)-N-[(1-phenylpyrrolidin-3-yl)methyl]pyrazole-3-carboxamide
CID 55678999
2-chloro-N-[(1-phenylpyrrolidin-3-yl)methyl]benzamide
CID 42957578

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide?
The IUPAC name of 3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide (CID 38442258) is 3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide.
What is the SMILES notation for 3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide?
The canonical SMILES for 3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide is O=C(NC[C@H]1CCN(c2ccccc2)C1)c1ccc([N+](=O)[O-])c(O)c1.
What is the InChIKey of 3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide?
The InChIKey is QHCVGKWHTPWUFV-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-17-10-14(6-7-16(17)21(24)25)18(23)19-11-13-8-9-20(12-13)15-4-2-1-3-5-15/h1-7,10,13,22H,8-9,11-12H2,(H,19,23)/t13-/m1/s1.
What are the key properties of 3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide?
3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide has a molecular weight of 341.37 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]benzamide is sourced from PubChem (CID 38442258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).