3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

C31H43NO4 — CID 146314300

IUPAC3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(CCC(C)(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C31H43NO4/c1-31(2,3)15-12-24-10-11-26(35-4)19-29(24)32-16-13-22(14-17-32)21-36-27-7-5-6-25(18-27)28(20-30(33)34)23-8-9-23/h5-7,10-11,18-19,22-23,28H,8-9,12-17,20-21H2,1-4H3,(H,33,34)
InChIKeyAQPHVUYTWUOUSR-UHFFFAOYSA-N
MW493.69 g/mol
LogP6.94
Rot. Bonds11

About 3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid

3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (PubChem CID 146314300) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is 3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
PubChem CID146314300
Molecular FormulaC31H43NO4
Molecular Weight493.69 g/mol
Exact Mass493.32
IUPAC Name3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid
SMILESCOc1ccc(CCC(C)(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1
InChIInChI=1S/C31H43NO4/c1-31(2,3)15-12-24-10-11-26(35-4)19-29(24)32-16-13-22(14-17-32)21-36-27-7-5-6-25(18-27)28(20-30(33)34)23-8-9-23/h5-7,10-11,18-19,22-23,28H,8-9,12-17,20-21H2,1-4H3,(H,33,34)
InChIKeyAQPHVUYTWUOUSR-UHFFFAOYSA-N
XLogP6.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.69
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid (CID 146314300) is 3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is COc1ccc(CCC(C)(C)C)c(N2CCC(COc3cccc(C(CC(=O)O)C4CC4)c3)CC2)c1.
What is the InChIKey of 3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
The InChIKey is AQPHVUYTWUOUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO4/c1-31(2,3)15-12-24-10-11-26(35-4)19-29(24)32-16-13-22(14-17-32)21-36-27-7-5-6-25(18-27)28(20-30(33)34)23-8-9-23/h5-7,10-11,18-19,22-23,28H,8-9,12-17,20-21H2,1-4H3,(H,33,34).
What are the key properties of 3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid?
3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid has a molecular weight of 493.69 g/mol, XLogP of 6.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[3-[[1-[2-(3,3-dimethylbutyl)-5-methoxyphenyl]piperidin-4-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 146314300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).