(2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid

C15H18ClN3O3 — CID 118373651

IUPAC(2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid
SMILESCOC1CCC(c2ccc(Cl)cc2)([C@H](N=[N+]=[N-])C(=O)O)CC1
InChIInChI=1S/C15H18ClN3O3/c1-22-12-6-8-15(9-7-12,13(14(20)21)18-19-17)10-2-4-11(16)5-3-10/h2-5,12-13H,6-9H2,1H3,(H,20,21)/t12?,13-,15?/m1/s1
InChIKeyWRTHSWUXTJXLIZ-JVWICGRDSA-N
MW323.78 g/mol
LogP3.93
Rot. Bonds5

About (2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid

(2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid (PubChem CID 118373651) has the molecular formula C15H18ClN3O3 and a molecular weight of 323.78 g/mol. Its IUPAC name is (2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid.

Molecular Properties

Compound Name(2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid
PubChem CID118373651
Molecular FormulaC15H18ClN3O3
Molecular Weight323.78 g/mol
Exact Mass323.10
IUPAC Name(2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid
SMILESCOC1CCC(c2ccc(Cl)cc2)([C@H](N=[N+]=[N-])C(=O)O)CC1
InChIInChI=1S/C15H18ClN3O3/c1-22-12-6-8-15(9-7-12,13(14(20)21)18-19-17)10-2-4-11(16)5-3-10/h2-5,12-13H,6-9H2,1H3,(H,20,21)/t12?,13-,15?/m1/s1
InChIKeyWRTHSWUXTJXLIZ-JVWICGRDSA-N
XLogP3.93
TPSA95.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.78
LogP ≤ 53.93
H-Bond Donors ≤ 51
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid?
The IUPAC name of (2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid (CID 118373651) is (2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid.
What is the SMILES notation for (2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid?
The canonical SMILES for (2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid is COC1CCC(c2ccc(Cl)cc2)([C@H](N=[N+]=[N-])C(=O)O)CC1.
What is the InChIKey of (2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid?
The InChIKey is WRTHSWUXTJXLIZ-JVWICGRDSA-N. The full InChI is InChI=1S/C15H18ClN3O3/c1-22-12-6-8-15(9-7-12,13(14(20)21)18-19-17)10-2-4-11(16)5-3-10/h2-5,12-13H,6-9H2,1H3,(H,20,21)/t12?,13-,15?/m1/s1.
What are the key properties of (2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid?
(2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid has a molecular weight of 323.78 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-azido-2-[1-(4-chlorophenyl)-4-methoxycyclohexyl]acetic acid is sourced from PubChem (CID 118373651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).