3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid

C14H16N2O5 — CID 82326055

IUPAC3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC1)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-9(14(18)19)8-15(11-5-6-11)13(17)10-3-2-4-12(7-10)16(20)21/h2-4,7,9,11H,5-6,8H2,1H3,(H,18,19)
InChIKeyNWRCPFYNKCEMLU-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.92
Rot. Bonds6

About 3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid

3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid (PubChem CID 82326055) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid
PubChem CID82326055
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC1)C(=O)O
InChIInChI=1S/C14H16N2O5/c1-9(14(18)19)8-15(11-5-6-11)13(17)10-3-2-4-12(7-10)16(20)21/h2-4,7,9,11H,5-6,8H2,1H3,(H,18,19)
InChIKeyNWRCPFYNKCEMLU-UHFFFAOYSA-N
XLogP1.92
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R)-3-[cyclopropyl-(3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 95539938
3-[cyclopropyl-(3,4-dimethylbenzoyl)amino]-2-methylpropanoic acid
CID 82325036
(2R)-3-[cyclopropyl-(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 95540195
N-ethyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 55203806
(2S)-3-[cyclopropyl-(3-fluoro-4-methylbenzoyl)amino]-2-methylpropanoic acid
CID 124691127
2-methyl-4-[(3-nitrobenzoyl)amino]butanoic acid
CID 80538103
3-[cyclopropyl-(4-fluoro-3-methylbenzoyl)amino]-2-methylpropanoic acid
CID 91660011
3-[cyclopropyl(2-methylpropyl)carbamoyl]benzoic acid
CID 55001659
N-ethyl-3-nitro-N-piperidin-3-ylbenzamide
CID 63636738
3-[cyclopropyl-[4-(diethylcarbamoyl)benzoyl]amino]-2-methylpropanoic acid
CID 120689451
4-amino-N-cyclopropyl-N-(2-methylpropyl)-3-nitrobenzamide
CID 62159538
N-cyclopropyl-3-nitro-N-[(5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-yl)methyl]benzamide
CID 53289970

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid (CID 82326055) is 3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid is CC(CN(C(=O)c1cccc([N+](=O)[O-])c1)C1CC1)C(=O)O.
What is the InChIKey of 3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid?
The InChIKey is NWRCPFYNKCEMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-9(14(18)19)8-15(11-5-6-11)13(17)10-3-2-4-12(7-10)16(20)21/h2-4,7,9,11H,5-6,8H2,1H3,(H,18,19).
What are the key properties of 3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid?
3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid has a molecular weight of 292.29 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(3-nitrobenzoyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 82326055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).