(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate

C22H32ClNO2 — CID 23303218

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2CCN2C(C)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H32ClNO2/c1-14(2)19-10-5-15(3)13-21(19)26-22(25)20-11-12-24(20)16(4)17-6-8-18(23)9-7-17/h6-9,14-16,19-21H,5,10-13H2,1-4H3
InChIKeyXNZAGRHJIKBNSI-UHFFFAOYSA-N
MW377.96 g/mol
LogP5.48
Rot. Bonds5

About (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate (PubChem CID 23303218) has the molecular formula C22H32ClNO2 and a molecular weight of 377.96 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
PubChem CID23303218
Molecular FormulaC22H32ClNO2
Molecular Weight377.96 g/mol
Exact Mass377.21
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
SMILESCC1CCC(C(C)C)C(OC(=O)C2CCN2C(C)c2ccc(Cl)cc2)C1
InChIInChI=1S/C22H32ClNO2/c1-14(2)19-10-5-15(3)13-21(19)26-22(25)20-11-12-24(20)16(4)17-6-8-18(23)9-7-17/h6-9,14-16,19-21H,5,10-13H2,1-4H3
InChIKeyXNZAGRHJIKBNSI-UHFFFAOYSA-N
XLogP5.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.96
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-Chlorophenyl)methyl-(1-ethoxy-1-oxohexadecan-2-yl)-dimethylazanium
CID 51059970
Methyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303161
2-Phenylethyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303174
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303180
Propan-2-yl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303182
Ethyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303188
2-Phenylethyl 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303192
(5-Methyl-2-propan-2-ylcyclohexyl) 1-[1-(2,4-dichlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303194
Benzyl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303200
(5-Methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate
CID 23303225
(1,7,7-Trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303234
Propan-2-yl 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
CID 23303251

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate (CID 23303218) is (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate is CC1CCC(C(C)C)C(OC(=O)C2CCN2C(C)c2ccc(Cl)cc2)C1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
The InChIKey is XNZAGRHJIKBNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClNO2/c1-14(2)19-10-5-15(3)13-21(19)26-22(25)20-11-12-24(20)16(4)17-6-8-18(23)9-7-17/h6-9,14-16,19-21H,5,10-13H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate has a molecular weight of 377.96 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate is sourced from PubChem (CID 23303218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).