benzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate

C22H24FNO4 — CID 10916017

IUPACbenzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(=O)OC[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H24FNO4/c1-16(25)27-15-19-13-24(22(26)28-14-17-5-3-2-4-6-17)12-11-21(19)18-7-9-20(23)10-8-18/h2-10,19,21H,11-15H2,1H3/t19-,21-/m0/s1
InChIKeyHKSPYFQPRNPLTR-FPOVZHCZSA-N
MW385.44 g/mol
LogP4.13
Rot. Bonds5

About benzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate

benzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate (PubChem CID 10916017) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is benzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
PubChem CID10916017
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Namebenzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
SMILESCC(=O)OC[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C22H24FNO4/c1-16(25)27-15-19-13-24(22(26)28-14-17-5-3-2-4-6-17)12-11-21(19)18-7-9-20(23)10-8-18/h2-10,19,21H,11-15H2,1H3/t19-,21-/m0/s1
InChIKeyHKSPYFQPRNPLTR-FPOVZHCZSA-N
XLogP4.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate (CID 10916017) is benzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate is CC(=O)OC[C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of benzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
The InChIKey is HKSPYFQPRNPLTR-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-16(25)27-15-19-13-24(22(26)28-14-17-5-3-2-4-6-17)12-11-21(19)18-7-9-20(23)10-8-18/h2-10,19,21H,11-15H2,1H3/t19-,21-/m0/s1.
What are the key properties of benzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate?
benzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4R)-3-(acetyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate is sourced from PubChem (CID 10916017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).