benzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate

C22H24FNO3 — CID 58957976

IUPACbenzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC(C(=O)Cc2ccccc2F)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24FNO3/c1-16-13-19(21(25)14-18-9-5-6-10-20(18)23)11-12-24(16)22(26)27-15-17-7-3-2-4-8-17/h2-10,16,19H,11-15H2,1H3/t16-,19?/m0/s1
InChIKeyLRRCRSNMAGSQJS-UCFFOFKASA-N
MW369.44 g/mol
LogP4.37
Rot. Bonds5

About benzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate

benzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate (PubChem CID 58957976) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is benzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate
PubChem CID58957976
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Namebenzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1CC(C(=O)Cc2ccccc2F)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C22H24FNO3/c1-16-13-19(21(25)14-18-9-5-6-10-20(18)23)11-12-24(16)22(26)27-15-17-7-3-2-4-8-17/h2-10,16,19H,11-15H2,1H3/t16-,19?/m0/s1
InChIKeyLRRCRSNMAGSQJS-UCFFOFKASA-N
XLogP4.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Fenbutrazate
CID 20395
[1-((3S,4S)-1-Cyclohexanecarbonyl-4-phenyl-pyrrolidin-3-ylmethyl)-piperidin-4-yl]-ethyl-carbamic acid benzyl ester
CID 490016
(2-Fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 4963714
Propionic acid 1-[4-(4-fluoro-phenyl)-4-oxo-butyl]-4-phenyl-piperidin-4-yl ester
CID 13869636
Propionic acid 1-[4-(4-fluoro-phenyl)-4-oxo-butyl]-3-methyl-4-phenyl-piperidin-4-yl ester
CID 44299213
[(3R)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 44299566
[(4S)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 44301589
[(3R,4R)-1-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-4-phenylpiperidin-4-yl] propanoate
CID 44301815
benzyl 6-benzyl-5-oxo-5,6-dihydropyridine-1(2H)-carboxylate
CID 44413660
[[3-(1-Oxo-1-piperidin-1-ylpropan-2-yl)phenyl]-phenylmethyl] piperidine-1-carboxylate
CID 46837727
Benzyl 2-benzyl-3-oxopiperidine-1-carboxylate
CID 23509685
Benzyl 1-(2-cyclohexyl-2-oxoacetyl)piperidine-2-carboxylate
CID 44338390

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate (CID 58957976) is benzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate is C[C@H]1CC(C(=O)Cc2ccccc2F)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is LRRCRSNMAGSQJS-UCFFOFKASA-N. The full InChI is InChI=1S/C22H24FNO3/c1-16-13-19(21(25)14-18-9-5-6-10-20(18)23)11-12-24(16)22(26)27-15-17-7-3-2-4-8-17/h2-10,16,19H,11-15H2,1H3/t16-,19?/m0/s1.
What are the key properties of benzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate?
benzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 369.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 58957976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).