cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid

C14H16N2O5 — CID 106321098

IUPACcis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESCc1cc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c1-8-4-10(7-12(5-8)16(20)21)13(17)15-11-3-2-9(6-11)14(18)19/h4-5,7,9,11H,2-3,6H2,1H3,(H,15,17)(H,18,19)/t9-,11+/m1/s1
InChIKeyVJIXFHYASHVDII-KOLCDFICSA-N
MW292.29 g/mol
LogP1.89
Rot. Bonds4

About cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid (PubChem CID 106321098) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
PubChem CID106321098
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Namecis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
SMILESCc1cc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N2O5/c1-8-4-10(7-12(5-8)16(20)21)13(17)15-11-3-2-9(6-11)14(18)19/h4-5,7,9,11H,2-3,6H2,1H3,(H,15,17)(H,18,19)/t9-,11+/m1/s1
InChIKeyVJIXFHYASHVDII-KOLCDFICSA-N
XLogP1.89
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.89
H-Bond Donors ≤ 52
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

N-(3-aminocyclobutyl)-3-methyl-5-nitrobenzamide
CID 113396280
N-(azetidin-3-yl)-3-methyl-5-nitrobenzamide
CID 112701331
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
3-[(3-fluoro-5-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 115923955
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
4-[(3-chloro-5-methylbenzoyl)amino]cyclohexane-1-carboxylic acid
CID 81323289
3-bromo-N-cyclopropyl-5-nitrobenzamide
CID 26369865
cis-(1R,3S)-3-[(4-bromo-3-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106321375
3-chloro-N-(4-chlorocyclohexyl)-5-nitrobenzamide
CID 114297283
cis-(1R,3S)-3-[(3,5-dibromobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 106320556
N-[2-(cycloheptylamino)ethyl]-3-methyl-5-nitrobenzamide;hydrochloride
CID 119621424

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid (CID 106321098) is cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid is Cc1cc(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cc([N+](=O)[O-])c1.
What is the InChIKey of cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
The InChIKey is VJIXFHYASHVDII-KOLCDFICSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-8-4-10(7-12(5-8)16(20)21)13(17)15-11-3-2-9(6-11)14(18)19/h4-5,7,9,11H,2-3,6H2,1H3,(H,15,17)(H,18,19)/t9-,11+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[(3-methyl-5-nitrobenzoyl)amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 106321098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).