N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

C22H28N3O6P — CID 40930001

IUPACN-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCOP(=O)(OCC)[C@@H](NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H28N3O6P/c1-3-30-32(29,31-4-2)22(17-10-6-5-7-11-17)23-21(26)18-12-13-19(20(16-18)25(27)28)24-14-8-9-15-24/h5-7,10-13,16,22H,3-4,8-9,14-15H2,1-2H3,(H,23,26)/t22-/m1/s1
InChIKeyWJQYJBJGKUJEMH-JOCHJYFZSA-N
MW461.46 g/mol
LogP4.89
Rot. Bonds10

About N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide

N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (PubChem CID 40930001) has the molecular formula C22H28N3O6P and a molecular weight of 461.46 g/mol. Its IUPAC name is N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
PubChem CID40930001
Molecular FormulaC22H28N3O6P
Molecular Weight461.46 g/mol
Exact Mass461.17
IUPAC NameN-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
SMILESCCOP(=O)(OCC)[C@@H](NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C22H28N3O6P/c1-3-30-32(29,31-4-2)22(17-10-6-5-7-11-17)23-21(26)18-12-13-19(20(16-18)25(27)28)24-14-8-9-15-24/h5-7,10-13,16,22H,3-4,8-9,14-15H2,1-2H3,(H,23,26)/t22-/m1/s1
InChIKeyWJQYJBJGKUJEMH-JOCHJYFZSA-N
XLogP4.89
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.46
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
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
3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 60513340
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 3-nitro-4-pyrrolidin-1-ylbenzoate
CID 7379234
4-(4-acetylpiperazin-1-yl)-N-[(1R)-3-methyl-1-phenylbutyl]-3-nitrobenzamide
CID 25359285
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-nitro-4-piperidin-1-ylbenzoate
CID 7378914
3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 46441317

Frequently Asked Questions

What is the IUPAC name of N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide (CID 40930001) is N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is CCOP(=O)(OCC)[C@@H](NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
The InChIKey is WJQYJBJGKUJEMH-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N3O6P/c1-3-30-32(29,31-4-2)22(17-10-6-5-7-11-17)23-21(26)18-12-13-19(20(16-18)25(27)28)24-14-8-9-15-24/h5-7,10-13,16,22H,3-4,8-9,14-15H2,1-2H3,(H,23,26)/t22-/m1/s1.
What are the key properties of N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide?
N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide has a molecular weight of 461.46 g/mol, XLogP of 4.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(R)-diethoxyphosphoryl(phenyl)methyl]-3-nitro-4-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 40930001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).