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

C22H24FNO3 — CID 58593588

IUPACbenzyl (2S,4R)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@H](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-QFBILLFUSA-N
MW369.44 g/mol
LogP4.37
Rot. Bonds5

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

benzyl (2S,4R)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate (PubChem CID 58593588) has the molecular formula C22H24FNO3 and a molecular weight of 369.44 g/mol. Its IUPAC name is benzyl (2S,4R)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate
PubChem CID58593588
Molecular FormulaC22H24FNO3
Molecular Weight369.44 g/mol
Exact Mass369.17
IUPAC Namebenzyl (2S,4R)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate
SMILESC[C@H]1C[C@H](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-QFBILLFUSA-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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Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate (CID 58593588) is benzyl (2S,4R)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate is C[C@H]1C[C@H](C(=O)Cc2ccccc2F)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4R)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate?
The InChIKey is LRRCRSNMAGSQJS-QFBILLFUSA-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,4R)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate?
benzyl (2S,4R)-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,4R)-4-[2-(2-fluorophenyl)acetyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 58593588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).