tert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate

C28H30FNO2 — CID 86604460

IUPACtert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(/C=C/c2ccc3ccccc3c2)C1
InChIInChI=1S/C28H30FNO2/c1-28(2,3)32-27(31)30-17-16-26(22-12-14-25(29)15-13-22)24(19-30)11-9-20-8-10-21-6-4-5-7-23(21)18-20/h4-15,18,24,26H,16-17,19H2,1-3H3/b11-9+
InChIKeyVGIHABJOMLNQSL-PKNBQFBNSA-N
MW431.55 g/mol
LogP7.03
Rot. Bonds3

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

tert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate (PubChem CID 86604460) has the molecular formula C28H30FNO2 and a molecular weight of 431.55 g/mol. Its IUPAC name is tert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate
PubChem CID86604460
Molecular FormulaC28H30FNO2
Molecular Weight431.55 g/mol
Exact Mass431.23
IUPAC Nametert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(/C=C/c2ccc3ccccc3c2)C1
InChIInChI=1S/C28H30FNO2/c1-28(2,3)32-27(31)30-17-16-26(22-12-14-25(29)15-13-22)24(19-30)11-9-20-8-10-21-6-4-5-7-23(21)18-20/h4-15,18,24,26H,16-17,19H2,1-3H3/b11-9+
InChIKeyVGIHABJOMLNQSL-PKNBQFBNSA-N
XLogP7.03
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-(4-fluorophenyl)-3-formylpiperidine-1-carboxylate
CID 86604441
tert-butyl (3S,4R)-3-amino-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 39872120
tert-butyl (3R,4S)-3-(4-fluorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 69060656
tert-butyl (3R,4S)-4-amino-3-(4-fluorophenyl)piperidine-1-carboxylate
CID 58356142
tert-butyl 4-[4-[(E)-3-hydroxyprop-1-enyl]phenyl]-3-(naphthalen-2-ylmethoxy)piperidine-1-carboxylate
CID 139787592
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3R,4S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 24752608
tert-butyl 3-[(3-benzoylphenyl)methoxy]-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 86604453
tert-butyl (3S)-3-(4-fluorophenyl)piperazine-1-carboxylate
CID 68747024
tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596029
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-[(E)-4-phenoxybut-2-enoxy]phenyl]piperidine-1-carboxylate
CID 86604489
tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 175460460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate (CID 86604460) is tert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)cc2)C(/C=C/c2ccc3ccccc3c2)C1.
What is the InChIKey of tert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate?
The InChIKey is VGIHABJOMLNQSL-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H30FNO2/c1-28(2,3)32-27(31)30-17-16-26(22-12-14-25(29)15-13-22)24(19-30)11-9-20-8-10-21-6-4-5-7-23(21)18-20/h4-15,18,24,26H,16-17,19H2,1-3H3/b11-9+.
What are the key properties of tert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate?
tert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate has a molecular weight of 431.55 g/mol, XLogP of 7.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-fluorophenyl)-3-[(E)-2-naphthalen-2-ylethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 86604460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).