1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate

C25H30FNO4 — CID 102154841

IUPAC1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2F)CC[C@H](c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H30FNO4/c1-5-30-22(28)25(19-13-9-10-14-20(19)26)16-15-21(18-11-7-6-8-12-18)27(17-25)23(29)31-24(2,3)4/h6-14,21H,5,15-17H2,1-4H3/t21-,25-/m1/s1
InChIKeyMBOMRVXAVCYSSM-PXDATVDWSA-N
MW427.52 g/mol
LogP5.40
Rot. Bonds4

About 1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate (PubChem CID 102154841) has the molecular formula C25H30FNO4 and a molecular weight of 427.52 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate
PubChem CID102154841
Molecular FormulaC25H30FNO4
Molecular Weight427.52 g/mol
Exact Mass427.22
IUPAC Name1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate
SMILESCCOC(=O)[C@]1(c2ccccc2F)CC[C@H](c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C25H30FNO4/c1-5-30-22(28)25(19-13-9-10-14-20(19)26)16-15-21(18-11-7-6-8-12-18)27(17-25)23(29)31-24(2,3)4/h6-14,21H,5,15-17H2,1-4H3/t21-,25-/m1/s1
InChIKeyMBOMRVXAVCYSSM-PXDATVDWSA-N
XLogP5.40
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.52
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate with MolForge

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Related Compounds

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8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 8-[(4-fluorophenyl)methyl]-3-(4-methylphenyl)-, ethyl ester, (1R,2S,3S,5S)-
CID 57398645
1-tert-Butyl 3-ethyl 3-benzylpiperidine-1,3-dicarboxylate
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ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
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CID 102030788
tert-butyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)-2,6-dioxopiperidine-3-carboxylate
CID 132549703
methyl (3S)-4-(4-fluorophenyl)-2-oxo-1-(1-phenylethyl)piperidine-3-carboxylate
CID 134916496
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ethyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate
CID 134956482
methyl (1R)-6-fluoro-1-(4-fluorophenyl)-2-methyl-3-oxo-1,4-dihydroisoquinoline-4-carboxylate
CID 146164336
Ethyl 1-(4-acetylbenzoyl)-3-(4-fluorobenzyl)-3-piperidinecarboxylate
CID 45230559
2-methylpropyl (3S,4R)-1-benzyl-4-(4-fluorophenyl)piperidine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate (CID 102154841) is 1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate is CCOC(=O)[C@]1(c2ccccc2F)CC[C@H](c2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate?
The InChIKey is MBOMRVXAVCYSSM-PXDATVDWSA-N. The full InChI is InChI=1S/C25H30FNO4/c1-5-30-22(28)25(19-13-9-10-14-20(19)26)16-15-21(18-11-7-6-8-12-18)27(17-25)23(29)31-24(2,3)4/h6-14,21H,5,15-17H2,1-4H3/t21-,25-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate has a molecular weight of 427.52 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl (3S,6R)-3-(2-fluorophenyl)-6-phenylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 102154841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).