4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid

C15H19N3O5 — CID 122058639

IUPAC4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
SMILESO=C(O)CCCNc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1
InChIInChI=1S/C15H19N3O5/c19-14(20)4-3-7-16-11-5-6-13(18(22)23)12(10-11)15(21)17-8-1-2-9-17/h5-6,10,16H,1-4,7-9H2,(H,19,20)
InChIKeyDYCAVGRHWRNDCD-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.11
Rot. Bonds7

About 4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid

4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid (PubChem CID 122058639) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid.

Molecular Properties

Compound Name4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
PubChem CID122058639
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
SMILESO=C(O)CCCNc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1
InChIInChI=1S/C15H19N3O5/c19-14(20)4-3-7-16-11-5-6-13(18(22)23)12(10-11)15(21)17-8-1-2-9-17/h5-6,10,16H,1-4,7-9H2,(H,19,20)
InChIKeyDYCAVGRHWRNDCD-UHFFFAOYSA-N
XLogP2.11
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
[5-[[2-(2-fluorophenyl)-2-hydroxyethyl]amino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133351466
[5-[(4-methylsulfanylphenyl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133272125
[5-(cyclopentylamino)-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 51087984
azepan-1-yl-(5-hydroxy-2-nitrophenyl)methanone
CID 102740374
(2S)-4-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]pentanoic acid
CID 122050224
[2-nitro-5-[(2-piperidin-1-ylphenyl)methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 133439744
(2S)-3-methyl-2-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid
CID 122049615
5-(hex-5-ynylamino)-2-nitrobenzoic acid
CID 106213749
[5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133378519
[5-[(2,5-dimethyl-1,3-thiazol-4-yl)methylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133406117
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633

Frequently Asked Questions

What is the IUPAC name of 4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid?
The IUPAC name of 4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid (CID 122058639) is 4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid.
What is the SMILES notation for 4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid?
The canonical SMILES for 4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid is O=C(O)CCCNc1ccc([N+](=O)[O-])c(C(=O)N2CCCC2)c1.
What is the InChIKey of 4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid?
The InChIKey is DYCAVGRHWRNDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c19-14(20)4-3-7-16-11-5-6-13(18(22)23)12(10-11)15(21)17-8-1-2-9-17/h5-6,10,16H,1-4,7-9H2,(H,19,20).
What are the key properties of 4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid?
4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid has a molecular weight of 321.33 g/mol, XLogP of 2.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-nitro-3-(pyrrolidine-1-carbonyl)anilino]butanoic acid is sourced from PubChem (CID 122058639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).