4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid

C17H22ClNO4 — CID 22280880

IUPAC4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid
SMILESCN(CCC1CCC(C(=O)O)CC1)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO4/c1-19(17(22)23-15-8-6-14(18)7-9-15)11-10-12-2-4-13(5-3-12)16(20)21/h6-9,12-13H,2-5,10-11H2,1H3,(H,20,21)
InChIKeyWTFTZKKPWURJCX-UHFFFAOYSA-N
MW339.82 g/mol
LogP4.05
Rot. Bonds5

About 4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid

4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid (PubChem CID 22280880) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid
PubChem CID22280880
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid
SMILESCN(CCC1CCC(C(=O)O)CC1)C(=O)Oc1ccc(Cl)cc1
InChIInChI=1S/C17H22ClNO4/c1-19(17(22)23-15-8-6-14(18)7-9-15)11-10-12-2-4-13(5-3-12)16(20)21/h6-9,12-13H,2-5,10-11H2,1H3,(H,20,21)
InChIKeyWTFTZKKPWURJCX-UHFFFAOYSA-N
XLogP4.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid (CID 22280880) is 4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid is CN(CCC1CCC(C(=O)O)CC1)C(=O)Oc1ccc(Cl)cc1.
What is the InChIKey of 4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid?
The InChIKey is WTFTZKKPWURJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-19(17(22)23-15-8-6-14(18)7-9-15)11-10-12-2-4-13(5-3-12)16(20)21/h6-9,12-13H,2-5,10-11H2,1H3,(H,20,21).
What are the key properties of 4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid?
4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid has a molecular weight of 339.82 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenoxy)carbonyl-methylamino]ethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 22280880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).