4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid

C19H17N3O6 — CID 90349211

IUPAC4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H17N3O6/c23-17(20-14-7-3-13(4-8-14)19(25)26)16-2-1-11-21(16)18(24)12-5-9-15(10-6-12)22(27)28/h3-10,16H,1-2,11H2,(H,20,23)(H,25,26)/t16-/m0/s1
InChIKeyLLDADUDXNVSNOB-INIZCTEOSA-N
MW383.36 g/mol
LogP2.54
Rot. Bonds5

About 4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid

4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid (PubChem CID 90349211) has the molecular formula C19H17N3O6 and a molecular weight of 383.36 g/mol. Its IUPAC name is 4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
PubChem CID90349211
Molecular FormulaC19H17N3O6
Molecular Weight383.36 g/mol
Exact Mass383.11
IUPAC Name4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C19H17N3O6/c23-17(20-14-7-3-13(4-8-14)19(25)26)16-2-1-11-21(16)18(24)12-5-9-15(10-6-12)22(27)28/h3-10,16H,1-2,11H2,(H,20,23)(H,25,26)/t16-/m0/s1
InChIKeyLLDADUDXNVSNOB-INIZCTEOSA-N
XLogP2.54
TPSA129.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.36
LogP ≤ 52.54
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)-1-[(2S)-2-aminopropanoyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 11902921
(2S)-1-[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]-N-(4-nitrophenyl)pyrrolidine-2-carboxamide
CID 15735525
methyl (2S)-1-(4-nitrobenzoyl)piperidine-2-carboxylate
CID 2712348
(3S)-3-amino-4-[(2R)-2-[(4-nitrophenyl)carbamoyl]pyrrolidin-1-yl]-4-oxobutanoic acid
CID 133126658
(2S)-1-(4-methylbenzoyl)-N-phenylpyrrolidine-2-carboxamide
CID 92668343
(2S)-1-(3,4-dichlorobenzoyl)-N-(3-nitrophenyl)pyrrolidine-2-carboxamide
CID 51937572
1-(4-bromobenzoyl)-N-(4-iodophenyl)pyrrolidine-2-carboxamide
CID 60612291
1-benzoyl-N-pyridin-4-ylpyrrolidine-2-carboxamide
CID 138995698
N-(4-nitrophenyl)-1-(2-thiophen-2-ylacetyl)pyrrolidine-2-carboxamide
CID 86839958
(2R)-1-[(2R)-1-(4-formylbenzoyl)pyrrolidine-2-carbonyl]-N-(4-formylphenyl)pyrrolidine-2-carboxamide
CID 170549537
(2R)-1-benzoyl-N-(4-tert-butylphenyl)piperidine-2-carboxamide
CID 25473012
(2S)-1-benzoyl-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 92668243

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid (CID 90349211) is 4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H]2CCCN2C(=O)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
The InChIKey is LLDADUDXNVSNOB-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17N3O6/c23-17(20-14-7-3-13(4-8-14)19(25)26)16-2-1-11-21(16)18(24)12-5-9-15(10-6-12)22(27)28/h3-10,16H,1-2,11H2,(H,20,23)(H,25,26)/t16-/m0/s1.
What are the key properties of 4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid?
4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid has a molecular weight of 383.36 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-(4-nitrobenzoyl)pyrrolidine-2-carbonyl]amino]benzoic acid is sourced from PubChem (CID 90349211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).