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

C23H33NO2 — CID 23303166

IUPAC(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate
SMILESCc1ccc(C(C)N2CCC2C(=O)OC2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C23H33NO2/c1-15-6-8-17(9-7-15)16(2)24-13-11-19(24)21(25)26-20-14-18-10-12-23(20,5)22(18,3)4/h6-9,16,18-20H,10-14H2,1-5H3
InChIKeyPDDZMOXQLCANCU-UHFFFAOYSA-N
MW355.52 g/mol
LogP4.89
Rot. Bonds4

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

(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate (PubChem CID 23303166) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate.

Molecular Properties

Compound Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate
PubChem CID23303166
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC Name(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate
SMILESCc1ccc(C(C)N2CCC2C(=O)OC2CC3CCC2(C)C3(C)C)cc1
InChIInChI=1S/C23H33NO2/c1-15-6-8-17(9-7-15)16(2)24-13-11-19(24)21(25)26-20-14-18-10-12-23(20,5)22(18,3)4/h6-9,16,18-20H,10-14H2,1-5H3
InChIKeyPDDZMOXQLCANCU-UHFFFAOYSA-N
XLogP4.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.89
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-methylphenyl)ethyl]azetidine-2-carboxylate?
The IUPAC name of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate (CID 23303166) is (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate.
What is the SMILES notation for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate?
The canonical SMILES for (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate is Cc1ccc(C(C)N2CCC2C(=O)OC2CC3CCC2(C)C3(C)C)cc1.
What is the InChIKey of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate?
The InChIKey is PDDZMOXQLCANCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33NO2/c1-15-6-8-17(9-7-15)16(2)24-13-11-19(24)21(25)26-20-14-18-10-12-23(20,5)22(18,3)4/h6-9,16,18-20H,10-14H2,1-5H3.
What are the key properties of (1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate?
(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate has a molecular weight of 355.52 g/mol, XLogP of 4.89, 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-methylphenyl)ethyl]azetidine-2-carboxylate is sourced from PubChem (CID 23303166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).