3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid

C14H16N4O3 — CID 167806664

IUPAC3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)N[C@@H]1CCC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C14H16N4O3/c1-8-5-6-9(14(20)21)7-10(8)13(19)16-11-3-2-4-12(11)17-18-15/h5-7,11-12H,2-4H2,1H3,(H,16,19)(H,20,21)/t11-,12+/m1/s1
InChIKeySUKOPVSJKATELR-NEPJUHHUSA-N
MW288.31 g/mol
LogP2.65
Rot. Bonds4

About 3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid

3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid (PubChem CID 167806664) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid
PubChem CID167806664
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1C(=O)N[C@@H]1CCC[C@@H]1N=[N+]=[N-]
InChIInChI=1S/C14H16N4O3/c1-8-5-6-9(14(20)21)7-10(8)13(19)16-11-3-2-4-12(11)17-18-15/h5-7,11-12H,2-4H2,1H3,(H,16,19)(H,20,21)/t11-,12+/m1/s1
InChIKeySUKOPVSJKATELR-NEPJUHHUSA-N
XLogP2.65
TPSA115.16 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2-azidocyclopentyl]-3,5-bis(trifluoromethyl)benzamide
CID 171932868
N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide
CID 102186473
N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide
CID 102037484
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
2-[(3-chloro-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 64815140
N-(2-bromocyclopentyl)-2,5-dimethylbenzamide
CID 80662221
5-bromo-N-[(1S,2S)-2-hydroxycyclohexyl]-2-methylbenzamide
CID 104956752
3-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-4-methylbenzamide
CID 104956646
4-hydroxy-3-methyl-N-(2-methylcyclopentyl)benzamide
CID 113358322
5-bromo-N-[2-(bromomethyl)cyclopentyl]-2-methylbenzamide
CID 106366608
N-(2-carbamothioylcyclopentyl)-2,5-dimethylbenzamide
CID 62955535
cis-(1S,2R)-2-[(3-acetamido-4-methylbenzoyl)amino]cyclopentane-1-carboxylic acid
CID 136582322

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid?
The IUPAC name of 3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid (CID 167806664) is 3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid?
The canonical SMILES for 3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1C(=O)N[C@@H]1CCC[C@@H]1N=[N+]=[N-].
What is the InChIKey of 3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid?
The InChIKey is SUKOPVSJKATELR-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-8-5-6-9(14(20)21)7-10(8)13(19)16-11-3-2-4-12(11)17-18-15/h5-7,11-12H,2-4H2,1H3,(H,16,19)(H,20,21)/t11-,12+/m1/s1.
What are the key properties of 3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid?
3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid has a molecular weight of 288.31 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid is sourced from PubChem (CID 167806664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).