1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate

C23H26FNO4 — CID 58432859

IUPAC1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)[C@@]1(Cc2cccc(F)c2)CCN(C(=O)OCc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C23H26FNO4/c1-17-14-23(21(26)28-2,15-19-9-6-10-20(24)13-19)11-12-25(17)22(27)29-16-18-7-4-3-5-8-18/h3-10,13,17H,11-12,14-16H2,1-2H3/t17-,23-/m0/s1
InChIKeyPAJRRFOSCRMCGT-SBUREZEXSA-N
MW399.46 g/mol
LogP4.35
Rot. Bonds5

About 1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate

1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate (PubChem CID 58432859) has the molecular formula C23H26FNO4 and a molecular weight of 399.46 g/mol. Its IUPAC name is 1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
PubChem CID58432859
Molecular FormulaC23H26FNO4
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate
SMILESCOC(=O)[C@@]1(Cc2cccc(F)c2)CCN(C(=O)OCc2ccccc2)[C@@H](C)C1
InChIInChI=1S/C23H26FNO4/c1-17-14-23(21(26)28-2,15-19-9-6-10-20(24)13-19)11-12-25(17)22(27)29-16-18-7-4-3-5-8-18/h3-10,13,17H,11-12,14-16H2,1-2H3/t17-,23-/m0/s1
InChIKeyPAJRRFOSCRMCGT-SBUREZEXSA-N
XLogP4.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate (CID 58432859) is 1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate is COC(=O)[C@@]1(Cc2cccc(F)c2)CCN(C(=O)OCc2ccccc2)[C@@H](C)C1.
What is the InChIKey of 1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
The InChIKey is PAJRRFOSCRMCGT-SBUREZEXSA-N. The full InChI is InChI=1S/C23H26FNO4/c1-17-14-23(21(26)28-2,15-19-9-6-10-20(24)13-19)11-12-25(17)22(27)29-16-18-7-4-3-5-8-18/h3-10,13,17H,11-12,14-16H2,1-2H3/t17-,23-/m0/s1.
What are the key properties of 1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate?
1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate has a molecular weight of 399.46 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-methyl (2S,4S)-4-[(3-fluorophenyl)methyl]-2-methylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 58432859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).