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

C16H22FNO4 — CID 132520306

IUPAC2-methylpropyl (2S,3S,4R)-2-(4-fluorophenyl)-3,4-dihydroxypiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CC[C@@H](O)[C@@H](O)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H22FNO4/c1-10(2)9-22-16(21)18-8-7-13(19)15(20)14(18)11-3-5-12(17)6-4-11/h3-6,10,13-15,19-20H,7-9H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeyAKVXNWZKQCWXQY-QLFBSQMISA-N
MW311.35 g/mol
LogP2.09
Rot. Bonds3

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

2-methylpropyl (2S,3S,4R)-2-(4-fluorophenyl)-3,4-dihydroxypiperidine-1-carboxylate (PubChem CID 132520306) has the molecular formula C16H22FNO4 and a molecular weight of 311.35 g/mol. Its IUPAC name is 2-methylpropyl (2S,3S,4R)-2-(4-fluorophenyl)-3,4-dihydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (2S,3S,4R)-2-(4-fluorophenyl)-3,4-dihydroxypiperidine-1-carboxylate
PubChem CID132520306
Molecular FormulaC16H22FNO4
Molecular Weight311.35 g/mol
Exact Mass311.15
IUPAC Name2-methylpropyl (2S,3S,4R)-2-(4-fluorophenyl)-3,4-dihydroxypiperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CC[C@@H](O)[C@@H](O)[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C16H22FNO4/c1-10(2)9-22-16(21)18-8-7-13(19)15(20)14(18)11-3-5-12(17)6-4-11/h3-6,10,13-15,19-20H,7-9H2,1-2H3/t13-,14+,15-/m1/s1
InChIKeyAKVXNWZKQCWXQY-QLFBSQMISA-N
XLogP2.09
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-methylpropyl (2S,3S,4R)-2-(4-fluorophenyl)-3,4-dihydroxypiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S,3S,4R)-2-(4-fluorophenyl)-3,4-dihydroxypiperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl (2S,3S,4R)-2-(4-fluorophenyl)-3,4-dihydroxypiperidine-1-carboxylate (CID 132520306) is 2-methylpropyl (2S,3S,4R)-2-(4-fluorophenyl)-3,4-dihydroxypiperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl (2S,3S,4R)-2-(4-fluorophenyl)-3,4-dihydroxypiperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl (2S,3S,4R)-2-(4-fluorophenyl)-3,4-dihydroxypiperidine-1-carboxylate is CC(C)COC(=O)N1CC[C@@H](O)[C@@H](O)[C@@H]1c1ccc(F)cc1.
What is the InChIKey of 2-methylpropyl (2S,3S,4R)-2-(4-fluorophenyl)-3,4-dihydroxypiperidine-1-carboxylate?
The InChIKey is AKVXNWZKQCWXQY-QLFBSQMISA-N. The full InChI is InChI=1S/C16H22FNO4/c1-10(2)9-22-16(21)18-8-7-13(19)15(20)14(18)11-3-5-12(17)6-4-11/h3-6,10,13-15,19-20H,7-9H2,1-2H3/t13-,14+,15-/m1/s1.
What are the key properties of 2-methylpropyl (2S,3S,4R)-2-(4-fluorophenyl)-3,4-dihydroxypiperidine-1-carboxylate?
2-methylpropyl (2S,3S,4R)-2-(4-fluorophenyl)-3,4-dihydroxypiperidine-1-carboxylate has a molecular weight of 311.35 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S,3S,4R)-2-(4-fluorophenyl)-3,4-dihydroxypiperidine-1-carboxylate is sourced from PubChem (CID 132520306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).