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

C21H24FNO2 — CID 134956482

IUPACethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H24FNO2/c1-2-25-21(24)20-15-23(14-16-6-4-3-5-7-16)13-12-19(20)17-8-10-18(22)11-9-17/h3-11,19-20H,2,12-15H2,1H3/t19-,20+/m0/s1
InChIKeySFLGRBABPQDDNM-VQTJNVASSA-N
MW341.43 g/mol
LogP3.99
Rot. Bonds5

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

ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate (PubChem CID 134956482) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate
PubChem CID134956482
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Nameethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C21H24FNO2/c1-2-25-21(24)20-15-23(14-16-6-4-3-5-7-16)13-12-19(20)17-8-10-18(22)11-9-17/h3-11,19-20H,2,12-15H2,1H3/t19-,20+/m0/s1
InChIKeySFLGRBABPQDDNM-VQTJNVASSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate (CID 134956482) is ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate?
The InChIKey is SFLGRBABPQDDNM-VQTJNVASSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-2-25-21(24)20-15-23(14-16-6-4-3-5-7-16)13-12-19(20)17-8-10-18(22)11-9-17/h3-11,19-20H,2,12-15H2,1H3/t19-,20+/m0/s1.
What are the key properties of ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate?
ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate has a molecular weight of 341.43 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate is sourced from PubChem (CID 134956482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).