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

C23H35NO2 — CID 23303225

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate
SMILESCc1ccc(C(C)N2CCC2C(=O)OC2CC(C)CCC2C(C)C)cc1
InChIInChI=1S/C23H35NO2/c1-15(2)20-11-8-17(4)14-22(20)26-23(25)21-12-13-24(21)18(5)19-9-6-16(3)7-10-19/h6-7,9-10,15,17-18,20-22H,8,11-14H2,1-5H3
InChIKeyRYPFSDRTYMJIPS-UHFFFAOYSA-N
MW357.54 g/mol
LogP5.13
Rot. Bonds5

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

(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate (PubChem CID 23303225) 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-(4-methylphenyl)ethyl]azetidine-2-carboxylate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate
PubChem CID23303225
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate
SMILESCc1ccc(C(C)N2CCC2C(=O)OC2CC(C)CCC2C(C)C)cc1
InChIInChI=1S/C23H35NO2/c1-15(2)20-11-8-17(4)14-22(20)26-23(25)21-12-13-24(21)18(5)19-9-6-16(3)7-10-19/h6-7,9-10,15,17-18,20-22H,8,11-14H2,1-5H3
InChIKeyRYPFSDRTYMJIPS-UHFFFAOYSA-N
XLogP5.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.54
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ST031674
CID 9429712
ST031675
CID 9429714
Ethyl 1-benzhydrylazetidine-2-carboxylate
CID 597637
N-Benzyl-1-(cyclohexyloxy)-N,N-dimethyl-1-oxo-2-dodecanaminium chloride
CID 51059971
dimethyl-[2-[(1R,2S,5R)-5-methyl-2-[(1S)-1-phenylethyl]cyclohexyl]oxy-2-oxoethyl]-[[4-(trifluoromethyl)phenyl]methyl]azanium bromide
CID 134884277
1-Benzhydryl-3-vinylazetidine-2-carboxylic acid, ethyl ester
CID 597519
Ethyl1-[(4-propan-2-ylphenyl)methyl]piperidine-2-carboxylate
CID 3116746
tert-butyl (2S,3S)-1-benzhydryl-3-phenylazetidine-2-carboxylate
CID 10363558
tert-butyl (2S,3R)-1-benzhydryl-3-phenylazetidine-2-carboxylate
CID 10386227
ethyl (1R,2R,3R)-1-benzyl-1-methyl-3-phenylazetidin-1-ium-2-carboxylate
CID 12189592
ethyl (2S,3S,4S)-1,1,4-trimethyl-3-phenylazetidin-1-ium-2-carboxylate
CID 12189602
ethyl (2S,3S,4S)-1,4-dimethyl-3-phenylazetidine-2-carboxylate
CID 92018991

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate (CID 23303225) is (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate is Cc1ccc(C(C)N2CCC2C(=O)OC2CC(C)CCC2C(C)C)cc1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate?
The InChIKey is RYPFSDRTYMJIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35NO2/c1-15(2)20-11-8-17(4)14-22(20)26-23(25)21-12-13-24(21)18(5)19-9-6-16(3)7-10-19/h6-7,9-10,15,17-18,20-22H,8,11-14H2,1-5H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate?
(5-methyl-2-propan-2-ylcyclohexyl) 1-[1-(4-methylphenyl)ethyl]azetidine-2-carboxylate has a molecular weight of 357.54 g/mol, XLogP of 5.13, 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-methylphenyl)ethyl]azetidine-2-carboxylate is sourced from PubChem (CID 23303225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).