3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid

C21H23N3O7 — CID 146346055

IUPAC3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid
SMILESCOc1cc(C(=O)O)cc([N+](=O)[O-])c1NCC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H23N3O7/c1-30-18-10-16(20(25)26)9-17(24(28)29)19(18)22-11-15-7-8-23(12-15)21(27)31-13-14-5-3-2-4-6-14/h2-6,9-10,15,22H,7-8,11-13H2,1H3,(H,25,26)
InChIKeyDHFIZDJWVTXHMW-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.37
Rot. Bonds8

About 3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid

3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid (PubChem CID 146346055) has the molecular formula C21H23N3O7 and a molecular weight of 429.43 g/mol. Its IUPAC name is 3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid
PubChem CID146346055
Molecular FormulaC21H23N3O7
Molecular Weight429.43 g/mol
Exact Mass429.15
IUPAC Name3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid
SMILESCOc1cc(C(=O)O)cc([N+](=O)[O-])c1NCC1CCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H23N3O7/c1-30-18-10-16(20(25)26)9-17(24(28)29)19(18)22-11-15-7-8-23(12-15)21(27)31-13-14-5-3-2-4-6-14/h2-6,9-10,15,22H,7-8,11-13H2,1H3,(H,25,26)
InChIKeyDHFIZDJWVTXHMW-UHFFFAOYSA-N
XLogP3.37
TPSA131.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.37
H-Bond Donors ≤ 52
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'}

Analyze 3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid 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

benzyl 3-[[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 156595322
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
4-[3-[5-carbamoyl-2-[[(E)-4-(4-carbamoyl-2-methoxy-6-nitroanilino)but-2-enyl]amino]-3-nitrophenoxy]propyl]piperidine-1-carboxylic acid
CID 131986627
benzyl (3S)-3-[(2-cyanoethylamino)methyl]pyrrolidine-1-carboxylate
CID 134211472
benzyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 96555481
benzyl 4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methylamino]-1,3-dihydroisoindole-2-carboxylate
CID 142592186
benzyl 4-[(5-acetyl-2-methoxyphenoxy)methyl]piperidine-1-carboxylate
CID 166624647
(4-amino-3-nitrophenyl)-[3-(phenylmethoxymethyl)pyrrolidin-1-yl]methanone
CID 119138273
benzyl (3S)-3-methyl-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 102341804
methyl 3-methoxy-5-nitro-4-(oxetan-3-ylmethylamino)benzoate
CID 164554307
[(3S)-1-phenylmethoxycarbonylpyrrolidin-3-yl]methanesulfinate
CID 174955964
tert-butyl (3R)-3-[(1-phenylmethoxycarbonylpiperidin-4-yl)methylamino]piperidine-1-carboxylate
CID 170459926

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid?
The IUPAC name of 3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid (CID 146346055) is 3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid?
The canonical SMILES for 3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid is COc1cc(C(=O)O)cc([N+](=O)[O-])c1NCC1CCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid?
The InChIKey is DHFIZDJWVTXHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O7/c1-30-18-10-16(20(25)26)9-17(24(28)29)19(18)22-11-15-7-8-23(12-15)21(27)31-13-14-5-3-2-4-6-14/h2-6,9-10,15,22H,7-8,11-13H2,1H3,(H,25,26).
What are the key properties of 3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid?
3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid has a molecular weight of 429.43 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-nitro-4-[(1-phenylmethoxycarbonylpyrrolidin-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 146346055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).