benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate

C20H22FNO2 — CID 143163526

IUPACbenzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
SMILESCc1cc(F)ccc1[C@@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H22FNO2/c1-15-12-18(21)9-10-19(15)17-8-5-11-22(13-17)20(23)24-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3/t17-/m1/s1
InChIKeyYFGGHRLFSSKGHZ-QGZVFWFLSA-N
MW327.40 g/mol
LogP4.65
Rot. Bonds3

About benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate

benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate (PubChem CID 143163526) has the molecular formula C20H22FNO2 and a molecular weight of 327.40 g/mol. Its IUPAC name is benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
PubChem CID143163526
Molecular FormulaC20H22FNO2
Molecular Weight327.40 g/mol
Exact Mass327.16
IUPAC Namebenzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate
SMILESCc1cc(F)ccc1[C@@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C20H22FNO2/c1-15-12-18(21)9-10-19(15)17-8-5-11-22(13-17)20(23)24-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3/t17-/m1/s1
InChIKeyYFGGHRLFSSKGHZ-QGZVFWFLSA-N
XLogP4.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl 3-fluorosulfonylpiperidine-1-carboxylate
CID 131423569
2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid
CID 68883968
benzyl N-[(3S)-1-acetyl-3-(4-fluoro-2-methylphenyl)piperidin-4-yl]carbamate
CID 170249315
benzyl 3-(4-methoxyphenyl)azepane-1-carboxylate
CID 121147148
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate (CID 143163526) is benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate is Cc1cc(F)ccc1[C@@H]1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
The InChIKey is YFGGHRLFSSKGHZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H22FNO2/c1-15-12-18(21)9-10-19(15)17-8-5-11-22(13-17)20(23)24-14-16-6-3-2-4-7-16/h2-4,6-7,9-10,12,17H,5,8,11,13-14H2,1H3/t17-/m1/s1.
What are the key properties of benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate?
benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-(4-fluoro-2-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 143163526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).