4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid

C30H32FNO5 — CID 22126281

IUPAC4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc(COC2CN(C(=O)O)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C30H32FNO5/c1-30(2,3)37-28(33)26-7-5-4-6-24(26)21-10-8-20(9-11-21)19-36-27-18-32(29(34)35)17-16-25(27)22-12-14-23(31)15-13-22/h4-15,25,27H,16-19H2,1-3H3,(H,34,35)
InChIKeyGMGJAAMKVKJGIL-UHFFFAOYSA-N
MW505.59 g/mol
LogP6.50
Rot. Bonds6

About 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid

4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid (PubChem CID 22126281) has the molecular formula C30H32FNO5 and a molecular weight of 505.59 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid
PubChem CID22126281
Molecular FormulaC30H32FNO5
Molecular Weight505.59 g/mol
Exact Mass505.23
IUPAC Name4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccccc1-c1ccc(COC2CN(C(=O)O)CCC2c2ccc(F)cc2)cc1
InChIInChI=1S/C30H32FNO5/c1-30(2,3)37-28(33)26-7-5-4-6-24(26)21-10-8-20(9-11-21)19-36-27-18-32(29(34)35)17-16-25(27)22-12-14-23(31)15-13-22/h4-15,25,27H,16-19H2,1-3H3,(H,34,35)
InChIKeyGMGJAAMKVKJGIL-UHFFFAOYSA-N
XLogP6.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid (CID 22126281) is 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid is CC(C)(C)OC(=O)c1ccccc1-c1ccc(COC2CN(C(=O)O)CCC2c2ccc(F)cc2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid?
The InChIKey is GMGJAAMKVKJGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO5/c1-30(2,3)37-28(33)26-7-5-4-6-24(26)21-10-8-20(9-11-21)19-36-27-18-32(29(34)35)17-16-25(27)22-12-14-23(31)15-13-22/h4-15,25,27H,16-19H2,1-3H3,(H,34,35).
What are the key properties of 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid?
4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid has a molecular weight of 505.59 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 22126281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).