1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate

C22H24FNO4 — CID 139746659

IUPAC1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H24FNO4/c1-27-20(25)22(14-17-8-10-19(23)11-9-17)12-5-13-24(16-22)21(26)28-15-18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3
InChIKeyVCLQPTKRPDDUKM-UHFFFAOYSA-N
MW385.44 g/mol
LogP3.96
Rot. Bonds5

About 1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate (PubChem CID 139746659) has the molecular formula C22H24FNO4 and a molecular weight of 385.44 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate
PubChem CID139746659
Molecular FormulaC22H24FNO4
Molecular Weight385.44 g/mol
Exact Mass385.17
IUPAC Name1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C22H24FNO4/c1-27-20(25)22(14-17-8-10-19(23)11-9-17)12-5-13-24(16-22)21(26)28-15-18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3
InChIKeyVCLQPTKRPDDUKM-UHFFFAOYSA-N
XLogP3.96
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 ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-benzyl 3-O-methyl (3S)-3-ethylpiperidine-1,3-dicarboxylate
CID 97103844
benzyl 3-methoxy-3-methylpiperidine-1-carboxylate
CID 130477377
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
1-O-benzyl 3-O-ethyl 3-fluoropiperidine-1,3-dicarboxylate
CID 59416859
benzyl (3R)-3-amino-3-methylpiperidine-1-carboxylate;hydrochloride
CID 119081423
benzyl 3-amino-3-ethylpiperidine-1-carboxylate
CID 165464075
benzyl (3S)-3-methyl-3-(propan-2-ylamino)piperidine-1-carboxylate
CID 97175006
1-O-benzyl 3-O-(trifluoromethyl) 3-methylpiperidine-1,3-dicarboxylate
CID 175123877
benzyl (3R)-3-[(4-methoxyphenyl)methylamino]-3-methylpiperidine-1-carboxylate
CID 172750973
benzyl 4-benzyl-4-(benzylcarbamoyl)piperidine-1-carboxylate
CID 23600667

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate (CID 139746659) is 1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate is COC(=O)C1(Cc2ccc(F)cc2)CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate?
The InChIKey is VCLQPTKRPDDUKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4/c1-27-20(25)22(14-17-8-10-19(23)11-9-17)12-5-13-24(16-22)21(26)28-15-18-6-3-2-4-7-18/h2-4,6-11H,5,12-16H2,1H3.
What are the key properties of 1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate has a molecular weight of 385.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl 3-[(4-fluorophenyl)methyl]piperidine-1,3-dicarboxylate is sourced from PubChem (CID 139746659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).