2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid

C14H18ClNO2 — CID 123983611

IUPAC2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid
SMILESN[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c15-11-4-2-10(3-5-11)12-7-9(8-14(17)18)1-6-13(12)16/h2-5,9,12-13H,1,6-8,16H2,(H,17,18)/t9-,12+,13-/m1/s1
InChIKeyPQQSMHHVJBWMBM-JIMOISOXSA-N
MW267.76 g/mol
LogP3.03
Rot. Bonds3

About 2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid

2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid (PubChem CID 123983611) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid
PubChem CID123983611
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Name2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid
SMILESN[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNO2/c15-11-4-2-10(3-5-11)12-7-9(8-14(17)18)1-6-13(12)16/h2-5,9,12-13H,1,6-8,16H2,(H,17,18)/t9-,12+,13-/m1/s1
InChIKeyPQQSMHHVJBWMBM-JIMOISOXSA-N
XLogP3.03
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid (CID 123983611) is 2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid is N[C@@H]1CC[C@@H](CC(=O)O)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid?
The InChIKey is PQQSMHHVJBWMBM-JIMOISOXSA-N. The full InChI is InChI=1S/C14H18ClNO2/c15-11-4-2-10(3-5-11)12-7-9(8-14(17)18)1-6-13(12)16/h2-5,9,12-13H,1,6-8,16H2,(H,17,18)/t9-,12+,13-/m1/s1.
What are the key properties of 2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid?
2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid has a molecular weight of 267.76 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid is sourced from PubChem (CID 123983611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).