tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate

C25H31NO2 — CID 155930005

IUPACtert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C=CCc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H31NO2/c1-25(2,3)28-24(27)26-18-8-11-21(19-26)10-7-9-20-14-16-23(17-15-20)22-12-5-4-6-13-22/h4-7,10,12-17,21H,8-9,11,18-19H2,1-3H3
InChIKeyZTBYLFOPXKOGBF-UHFFFAOYSA-N
MW377.53 g/mol
LogP6.10
Rot. Bonds4

About tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate

tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate (PubChem CID 155930005) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate
PubChem CID155930005
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Nametert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(C=CCc2ccc(-c3ccccc3)cc2)C1
InChIInChI=1S/C25H31NO2/c1-25(2,3)28-24(27)26-18-8-11-21(19-26)10-7-9-20-14-16-23(17-15-20)22-12-5-4-6-13-22/h4-7,10,12-17,21H,8-9,11,18-19H2,1-3H3
InChIKeyZTBYLFOPXKOGBF-UHFFFAOYSA-N
XLogP6.10
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate (CID 155930005) is tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(C=CCc2ccc(-c3ccccc3)cc2)C1.
What is the InChIKey of tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate?
The InChIKey is ZTBYLFOPXKOGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-25(2,3)28-24(27)26-18-8-11-21(19-26)10-7-9-20-14-16-23(17-15-20)22-12-5-4-6-13-22/h4-7,10,12-17,21H,8-9,11,18-19H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate?
tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate has a molecular weight of 377.53 g/mol, XLogP of 6.10, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(4-phenylphenyl)prop-1-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 155930005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).