(4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

C20H21F2NO2 — CID 95731939

IUPAC(4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESO=C(OCc1ccc(F)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H21F2NO2/c21-18-7-3-15(4-8-18)12-23-11-1-2-17(13-23)20(24)25-14-16-5-9-19(22)10-6-16/h3-10,17H,1-2,11-14H2/t17-/m0/s1
InChIKeyWJKNNTIIIZOBGQ-KRWDZBQOSA-N
MW345.39 g/mol
LogP3.92
Rot. Bonds5

About (4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate

(4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 95731939) has the molecular formula C20H21F2NO2 and a molecular weight of 345.39 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID95731939
Molecular FormulaC20H21F2NO2
Molecular Weight345.39 g/mol
Exact Mass345.15
IUPAC Name(4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate
SMILESO=C(OCc1ccc(F)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1
InChIInChI=1S/C20H21F2NO2/c21-18-7-3-15(4-8-18)12-23-11-1-2-17(13-23)20(24)25-14-16-5-9-19(22)10-6-16/h3-10,17H,1-2,11-14H2/t17-/m0/s1
InChIKeyWJKNNTIIIZOBGQ-KRWDZBQOSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (3R)-1-[(3,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 763085
ethyl 1-[[4-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxylate
CID 2838402
methyl 1-[[4-(aminomethyl)phenyl]methyl]piperidine-3-carboxylate
CID 115533762
[1-[(4-fluorophenyl)methyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 43918724
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate
CID 2846092
(3R)-1-[(4-chlorophenyl)methyl]-N-(4-fluorophenyl)-N-methylpiperidine-3-carboxamide
CID 100777740
(3R)-N-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93490550
ethyl (3R)-1-[(4-cyanophenyl)methyl]piperidine-3-carboxylate
CID 40800844
1-[1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]ethanone
CID 83986150
(3R)-N-[(1R)-1-(4-fluorophenyl)ethyl]-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 94024257

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate (CID 95731939) is (4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate is O=C(OCc1ccc(F)cc1)[C@H]1CCCN(Cc2ccc(F)cc2)C1.
What is the InChIKey of (4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is WJKNNTIIIZOBGQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H21F2NO2/c21-18-7-3-15(4-8-18)12-23-11-1-2-17(13-23)20(24)25-14-16-5-9-19(22)10-6-16/h3-10,17H,1-2,11-14H2/t17-/m0/s1.
What are the key properties of (4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate?
(4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 345.39 g/mol, XLogP of 3.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (3S)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 95731939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).