benzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate

C16H20FNO2 — CID 56647422

IUPACbenzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate
SMILESC=C[C@H](F)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H20FNO2/c1-2-15(17)14-8-10-18(11-9-14)16(19)20-12-13-6-4-3-5-7-13/h2-7,14-15H,1,8-12H2/t15-/m0/s1
InChIKeyUXKPKCSPQVIQAB-HNNXBMFYSA-N
MW277.34 g/mol
LogP3.56
Rot. Bonds4

About benzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate

benzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate (PubChem CID 56647422) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is benzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate
PubChem CID56647422
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Namebenzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate
SMILESC=C[C@H](F)C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C16H20FNO2/c1-2-15(17)14-8-10-18(11-9-14)16(19)20-12-13-6-4-3-5-7-13/h2-7,14-15H,1,8-12H2/t15-/m0/s1
InChIKeyUXKPKCSPQVIQAB-HNNXBMFYSA-N
XLogP3.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate (CID 56647422) is benzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate is C=C[C@H](F)C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate?
The InChIKey is UXKPKCSPQVIQAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-2-15(17)14-8-10-18(11-9-14)16(19)20-12-13-6-4-3-5-7-13/h2-7,14-15H,1,8-12H2/t15-/m0/s1.
What are the key properties of benzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate?
benzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate has a molecular weight of 277.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1S)-1-fluoroprop-2-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 56647422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).