benzyl 1-(1-phenylpropyl)azetidine-2-carboxylate

C20H23NO2 — CID 23303238

IUPACbenzyl 1-(1-phenylpropyl)azetidine-2-carboxylate
SMILESCCC(c1ccccc1)N1CCC1C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO2/c1-2-18(17-11-7-4-8-12-17)21-14-13-19(21)20(22)23-15-16-9-5-3-6-10-16/h3-12,18-19H,2,13-15H2,1H3
InChIKeyVTKCKANSLMSSHJ-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.96
Rot. Bonds6

About benzyl 1-(1-phenylpropyl)azetidine-2-carboxylate

benzyl 1-(1-phenylpropyl)azetidine-2-carboxylate (PubChem CID 23303238) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is benzyl 1-(1-phenylpropyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(1-phenylpropyl)azetidine-2-carboxylate
PubChem CID23303238
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namebenzyl 1-(1-phenylpropyl)azetidine-2-carboxylate
SMILESCCC(c1ccccc1)N1CCC1C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO2/c1-2-18(17-11-7-4-8-12-17)21-14-13-19(21)20(22)23-15-16-9-5-3-6-10-16/h3-12,18-19H,2,13-15H2,1H3
InChIKeyVTKCKANSLMSSHJ-UHFFFAOYSA-N
XLogP3.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 77462570
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 68762366
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
1-[1-(4-hydroxyphenyl)propyl]piperidine-2-carboxylic acid
CID 65053879
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl 1-(3,3-diphenylpropyl)piperidine-4-carboxylate
CID 25223025
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(1-phenylpropyl)azetidine-2-carboxylate?
The IUPAC name of benzyl 1-(1-phenylpropyl)azetidine-2-carboxylate (CID 23303238) is benzyl 1-(1-phenylpropyl)azetidine-2-carboxylate.
What is the SMILES notation for benzyl 1-(1-phenylpropyl)azetidine-2-carboxylate?
The canonical SMILES for benzyl 1-(1-phenylpropyl)azetidine-2-carboxylate is CCC(c1ccccc1)N1CCC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-(1-phenylpropyl)azetidine-2-carboxylate?
The InChIKey is VTKCKANSLMSSHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-2-18(17-11-7-4-8-12-17)21-14-13-19(21)20(22)23-15-16-9-5-3-6-10-16/h3-12,18-19H,2,13-15H2,1H3.
What are the key properties of benzyl 1-(1-phenylpropyl)azetidine-2-carboxylate?
benzyl 1-(1-phenylpropyl)azetidine-2-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(1-phenylpropyl)azetidine-2-carboxylate is sourced from PubChem (CID 23303238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).