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

C23H28FNO2 — CID 11451511

IUPAC2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate
SMILESCC(C)COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H28FNO2/c1-17(2)16-27-23(26)22-15-25(14-18-6-4-3-5-7-18)13-12-21(22)19-8-10-20(24)11-9-19/h3-11,17,21-22H,12-16H2,1-2H3/t21-,22+/m0/s1
InChIKeyCGEISGJJZDGKSH-FCHUYYIVSA-N
MW369.48 g/mol
LogP4.63
Rot. Bonds6

About 2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate

2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate (PubChem CID 11451511) has the molecular formula C23H28FNO2 and a molecular weight of 369.48 g/mol. Its IUPAC name is 2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate
PubChem CID11451511
Molecular FormulaC23H28FNO2
Molecular Weight369.48 g/mol
Exact Mass369.21
IUPAC Name2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate
SMILESCC(C)COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H28FNO2/c1-17(2)16-27-23(26)22-15-25(14-18-6-4-3-5-7-18)13-12-21(22)19-8-10-20(24)11-9-19/h3-11,17,21-22H,12-16H2,1-2H3/t21-,22+/m0/s1
InChIKeyCGEISGJJZDGKSH-FCHUYYIVSA-N
XLogP4.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.48
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate?
The IUPAC name of 2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate (CID 11451511) is 2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate.
What is the SMILES notation for 2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate?
The canonical SMILES for 2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate is CC(C)COC(=O)[C@@H]1CN(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate?
The InChIKey is CGEISGJJZDGKSH-FCHUYYIVSA-N. The full InChI is InChI=1S/C23H28FNO2/c1-17(2)16-27-23(26)22-15-25(14-18-6-4-3-5-7-18)13-12-21(22)19-8-10-20(24)11-9-19/h3-11,17,21-22H,12-16H2,1-2H3/t21-,22+/m0/s1.
What are the key properties of 2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate?
2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate has a molecular weight of 369.48 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate is sourced from PubChem (CID 11451511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).