1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid

C15H19N3O5 — CID 122048628

IUPAC1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)NC(=O)c1ccc(N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O5/c1-9(2)16-14(19)10-3-4-12(13(7-10)18(22)23)17-6-5-11(8-17)15(20)21/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyKSPCDGIULKMCMZ-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.64
Rot. Bonds5

About 1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid

1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid (PubChem CID 122048628) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is 1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
PubChem CID122048628
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Name1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)NC(=O)c1ccc(N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H19N3O5/c1-9(2)16-14(19)10-3-4-12(13(7-10)18(22)23)17-6-5-11(8-17)15(20)21/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,16,19)(H,20,21)
InChIKeyKSPCDGIULKMCMZ-UHFFFAOYSA-N
XLogP1.64
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.64
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

3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
(2R)-1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-2-carboxylic acid
CID 122051881
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid
CID 122048403
1-[4-(2-methoxycarbonylbenzoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 122048615
4-(3-methylpiperidin-1-yl)-3-nitro-N-pentan-2-ylbenzamide
CID 24624939
3-nitro-N-propan-2-yl-4-[4-(1,2,4-triazol-1-yl)piperidin-1-yl]benzamide
CID 133306141
N-[1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]piperidin-4-yl]thiophene-3-carboxamide
CID 133273082
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
1-[4-(cyclopropylcarbamoyl)-2-nitrophenyl]azetidine-3-carboxylic acid
CID 122064632
4-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3-nitro-N-propan-2-ylbenzamide
CID 35919851
1-[4-(methylsulfamoyl)-2-nitrophenyl]pyrrolidine-3-carboxylic acid
CID 120964052

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid (CID 122048628) is 1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid is CC(C)NC(=O)c1ccc(N2CCC(C(=O)O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KSPCDGIULKMCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-9(2)16-14(19)10-3-4-12(13(7-10)18(22)23)17-6-5-11(8-17)15(20)21/h3-4,7,9,11H,5-6,8H2,1-2H3,(H,16,19)(H,20,21).
What are the key properties of 1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid?
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid has a molecular weight of 321.33 g/mol, XLogP of 1.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122048628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).