N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C17H25N3O4 — CID 95775169

IUPACN-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESC[C@@H](CNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C[C@H](C)O
InChIInChI=1S/C17H25N3O4/c1-12(9-13(2)21)11-18-17(22)14-5-6-15(16(10-14)20(23)24)19-7-3-4-8-19/h5-6,10,12-13,21H,3-4,7-9,11H2,1-2H3,(H,18,22)/t12-,13+/m1/s1
InChIKeyIAGTWIQUJILKRJ-OLZOCXBDSA-N
MW335.40 g/mol
LogP2.33
Rot. Bonds7

About N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 95775169) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID95775169
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC NameN-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESC[C@@H](CNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C[C@H](C)O
InChIInChI=1S/C17H25N3O4/c1-12(9-13(2)21)11-18-17(22)14-5-6-15(16(10-14)20(23)24)19-7-3-4-8-19/h5-6,10,12-13,21H,3-4,7-9,11H2,1-2H3,(H,18,22)/t12-,13+/m1/s1
InChIKeyIAGTWIQUJILKRJ-OLZOCXBDSA-N
XLogP2.33
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.33
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

N-(4-hydroxy-2,2-dimethylpentyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 111480032
4-(4-acetylpiperazin-1-yl)-N-(2-methyl-3-pyrrolidin-1-ylpropyl)-3-nitrobenzamide
CID 55880141
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N-(3-amino-2-methylpropyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 119998066
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
N-[2-(diethylamino)-3-methylbutyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 42957538
3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
2-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]butanoic acid
CID 119199150
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 95775169) is N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is C[C@@H](CNC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)C[C@H](C)O.
What is the InChIKey of N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is IAGTWIQUJILKRJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-12(9-13(2)21)11-18-17(22)14-5-6-15(16(10-14)20(23)24)19-7-3-4-8-19/h5-6,10,12-13,21H,3-4,7-9,11H2,1-2H3,(H,18,22)/t12-,13+/m1/s1.
What are the key properties of N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 335.40 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4S)-4-hydroxy-2-methylpentyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 95775169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).