methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate

C13H16FNO2 — CID 96530452

IUPACmethyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2cccc(F)c2)CN1
InChIInChI=1S/C13H16FNO2/c1-17-13(16)12-6-5-10(8-15-12)9-3-2-4-11(14)7-9/h2-4,7,10,12,15H,5-6,8H2,1H3/t10-,12-/m1/s1
InChIKeyNIJBPXNAHVAXOQ-ZYHUDNBSSA-N
MW237.27 g/mol
LogP1.83
Rot. Bonds2

About methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate

methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate (PubChem CID 96530452) has the molecular formula C13H16FNO2 and a molecular weight of 237.27 g/mol. Its IUPAC name is methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate
PubChem CID96530452
Molecular FormulaC13H16FNO2
Molecular Weight237.27 g/mol
Exact Mass237.12
IUPAC Namemethyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CC[C@@H](c2cccc(F)c2)CN1
InChIInChI=1S/C13H16FNO2/c1-17-13(16)12-6-5-10(8-15-12)9-3-2-4-11(14)7-9/h2-4,7,10,12,15H,5-6,8H2,1H3/t10-,12-/m1/s1
InChIKeyNIJBPXNAHVAXOQ-ZYHUDNBSSA-N
XLogP1.83
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.27
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R,6S)-6-(3-fluorophenyl)piperidine-2-carboxylate
CID 24770518
methyl 6-(3-fluorophenyl)piperidine-2-carboxylate
CID 117168179
methyl (2R,5S)-5-(4-chlorophenyl)piperidine-2-carboxylate
CID 96530360
methyl 4-(3-fluorophenyl)azetidine-2-carboxylate
CID 105462660
methyl (2R,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530379
methyl (2S,5S)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530381
methyl (2S,5R)-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylate
CID 96530377
methyl 2-(3-fluorophenyl)azetidine-3-carboxylate
CID 105462663
(2R,4R)-4-(3-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 173047292
methyl 4-[(3-fluorophenyl)methyl]pyrrolidine-2-carboxylate
CID 117270161
[5-(3-fluorophenyl)piperidin-2-yl]methanol
CID 117000449
methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate
CID 14102971

Frequently Asked Questions

What is the IUPAC name of methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate?
The IUPAC name of methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate (CID 96530452) is methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate?
The canonical SMILES for methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate is COC(=O)[C@H]1CC[C@@H](c2cccc(F)c2)CN1.
What is the InChIKey of methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate?
The InChIKey is NIJBPXNAHVAXOQ-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H16FNO2/c1-17-13(16)12-6-5-10(8-15-12)9-3-2-4-11(14)7-9/h2-4,7,10,12,15H,5-6,8H2,1H3/t10-,12-/m1/s1.
What are the key properties of methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate?
methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate has a molecular weight of 237.27 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,5S)-5-(3-fluorophenyl)piperidine-2-carboxylate is sourced from PubChem (CID 96530452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).