tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate

C19H26FNO2 — CID 19367202

IUPACtert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H26FNO2/c1-19(2,3)23-18(22)21-14-5-4-8-17(21)9-6-7-15-10-12-16(20)13-11-15/h6-7,10-13,17H,4-5,8-9,14H2,1-3H3/b7-6+
InChIKeyMSOFTMQXFHULNV-VOTSOKGWSA-N
MW319.42 g/mol
LogP5.02
Rot. Bonds3

About tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate

tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate (PubChem CID 19367202) has the molecular formula C19H26FNO2 and a molecular weight of 319.42 g/mol. Its IUPAC name is tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
PubChem CID19367202
Molecular FormulaC19H26FNO2
Molecular Weight319.42 g/mol
Exact Mass319.19
IUPAC Nametert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCCC1C/C=C/c1ccc(F)cc1
InChIInChI=1S/C19H26FNO2/c1-19(2,3)23-18(22)21-14-5-4-8-17(21)9-6-7-15-10-12-16(20)13-11-15/h6-7,10-13,17H,4-5,8-9,14H2,1-3H3/b7-6+
InChIKeyMSOFTMQXFHULNV-VOTSOKGWSA-N
XLogP5.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.42
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate (CID 19367202) is tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCCC1C/C=C/c1ccc(F)cc1.
What is the InChIKey of tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate?
The InChIKey is MSOFTMQXFHULNV-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H26FNO2/c1-19(2,3)23-18(22)21-14-5-4-8-17(21)9-6-7-15-10-12-16(20)13-11-15/h6-7,10-13,17H,4-5,8-9,14H2,1-3H3/b7-6+.
What are the key properties of tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate?
tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate has a molecular weight of 319.42 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperidine-1-carboxylate is sourced from PubChem (CID 19367202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).