ethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

C21H29NO2 — CID 25453067

IUPACethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C2CCC2)C1
InChIInChI=1S/C21H29NO2/c1-2-24-20(23)21(14-7-11-18-9-4-3-5-10-18)15-8-16-22(17-21)19-12-6-13-19/h3-5,7,9-11,19H,2,6,8,12-17H2,1H3/b11-7+/t21-/m1/s1
InChIKeyZYXIAJPEKKTRAD-FTUXVVSKSA-N
MW327.47 g/mol
LogP4.29
Rot. Bonds6

About ethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate

ethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (PubChem CID 25453067) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is ethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
PubChem CID25453067
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Nameethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C2CCC2)C1
InChIInChI=1S/C21H29NO2/c1-2-24-20(23)21(14-7-11-18-9-4-3-5-10-18)15-8-16-22(17-21)19-12-6-13-19/h3-5,7,9-11,19H,2,6,8,12-17H2,1H3/b11-7+/t21-/m1/s1
InChIKeyZYXIAJPEKKTRAD-FTUXVVSKSA-N
XLogP4.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate (CID 25453067) is ethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is CCOC(=O)[C@]1(C/C=C/c2ccccc2)CCCN(C2CCC2)C1.
What is the InChIKey of ethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
The InChIKey is ZYXIAJPEKKTRAD-FTUXVVSKSA-N. The full InChI is InChI=1S/C21H29NO2/c1-2-24-20(23)21(14-7-11-18-9-4-3-5-10-18)15-8-16-22(17-21)19-12-6-13-19/h3-5,7,9-11,19H,2,6,8,12-17H2,1H3/b11-7+/t21-/m1/s1.
What are the key properties of ethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate?
ethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate has a molecular weight of 327.47 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-cyclobutyl-3-[(E)-3-phenylprop-2-enyl]piperidine-3-carboxylate is sourced from PubChem (CID 25453067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).