(5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylpropyl)azetidine-2-carboxylate

C23H35NO2 — CID 23303258

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylpropyl)azetidine-2-carboxylate
SMILESCCC(c1ccccc1)N1CCC1C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C23H35NO2/c1-5-20(18-9-7-6-8-10-18)24-14-13-21(24)23(25)26-22-15-17(4)11-12-19(22)16(2)3/h6-10,16-17,19-22H,5,11-15H2,1-4H3
InChIKeyVXHHHZVTSZSPSJ-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.22
Rot. Bonds6

About (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylpropyl)azetidine-2-carboxylate

(5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylpropyl)azetidine-2-carboxylate (PubChem CID 23303258) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylpropyl)azetidine-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylpropyl)azetidine-2-carboxylate
PubChem CID23303258
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylpropyl)azetidine-2-carboxylate
SMILESCCC(c1ccccc1)N1CCC1C(=O)OC1CC(C)CCC1C(C)C
InChIInChI=1S/C23H35NO2/c1-5-20(18-9-7-6-8-10-18)24-14-13-21(24)23(25)26-22-15-17(4)11-12-19(22)16(2)3/h6-10,16-17,19-22H,5,11-15H2,1-4H3
InChIKeyVXHHHZVTSZSPSJ-UHFFFAOYSA-N
XLogP5.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylpropyl)azetidine-2-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylpropyl)azetidine-2-carboxylate (CID 23303258) is (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylpropyl)azetidine-2-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylpropyl)azetidine-2-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylpropyl)azetidine-2-carboxylate is CCC(c1ccccc1)N1CCC1C(=O)OC1CC(C)CCC1C(C)C.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylpropyl)azetidine-2-carboxylate?
The InChIKey is VXHHHZVTSZSPSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2/c1-5-20(18-9-7-6-8-10-18)24-14-13-21(24)23(25)26-22-15-17(4)11-12-19(22)16(2)3/h6-10,16-17,19-22H,5,11-15H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylpropyl)azetidine-2-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 1-(1-phenylpropyl)azetidine-2-carboxylate has a molecular weight of 357.54 g/mol, XLogP of 5.22, 6 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-phenylpropyl)azetidine-2-carboxylate is sourced from PubChem (CID 23303258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).