(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate

C22H30ClNO2 — CID 23303234

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
SMILESCC(c1ccc(Cl)cc1)N1CCC1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C22H30ClNO2/c1-14(15-5-7-17(23)8-6-15)24-12-10-18(24)20(25)26-19-13-16-9-11-22(19,4)21(16,2)3/h5-8,14,16,18-19H,9-13H2,1-4H3
InChIKeyQLIWRJPJFOFNSV-UHFFFAOYSA-N
MW375.94 g/mol
LogP5.23
Rot. Bonds4

About (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate (PubChem CID 23303234) has the molecular formula C22H30ClNO2 and a molecular weight of 375.94 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
PubChem CID23303234
Molecular FormulaC22H30ClNO2
Molecular Weight375.94 g/mol
Exact Mass375.20
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate
SMILESCC(c1ccc(Cl)cc1)N1CCC1C(=O)OC1CC2CCC1(C)C2(C)C
InChIInChI=1S/C22H30ClNO2/c1-14(15-5-7-17(23)8-6-15)24-12-10-18(24)20(25)26-19-13-16-9-11-22(19,4)21(16,2)3/h5-8,14,16,18-19H,9-13H2,1-4H3
InChIKeyQLIWRJPJFOFNSV-UHFFFAOYSA-N
XLogP5.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.94
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate (CID 23303234) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate is CC(c1ccc(Cl)cc1)N1CCC1C(=O)OC1CC2CCC1(C)C2(C)C.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
The InChIKey is QLIWRJPJFOFNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClNO2/c1-14(15-5-7-17(23)8-6-15)24-12-10-18(24)20(25)26-19-13-16-9-11-22(19,4)21(16,2)3/h5-8,14,16,18-19H,9-13H2,1-4H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate has a molecular weight of 375.94 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-chlorophenyl)ethyl]azetidine-2-carboxylate is sourced from PubChem (CID 23303234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).