5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid

C26H39NO3 — CID 90178310

IUPAC5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid
SMILESO=C(O)CCCCN1CCCCC1c1ccc(OC2CCC3(CCCC3)CC2)cc1
InChIInChI=1S/C26H39NO3/c28-25(29)8-2-6-20-27-19-5-1-7-24(27)21-9-11-22(12-10-21)30-23-13-17-26(18-14-23)15-3-4-16-26/h9-12,23-24H,1-8,13-20H2,(H,28,29)
InChIKeyQKDLOKTWIPFQRY-UHFFFAOYSA-N
MW413.60 g/mol
LogP6.35
Rot. Bonds8

About 5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid

5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid (PubChem CID 90178310) has the molecular formula C26H39NO3 and a molecular weight of 413.60 g/mol. Its IUPAC name is 5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid
PubChem CID90178310
Molecular FormulaC26H39NO3
Molecular Weight413.60 g/mol
Exact Mass413.29
IUPAC Name5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid
SMILESO=C(O)CCCCN1CCCCC1c1ccc(OC2CCC3(CCCC3)CC2)cc1
InChIInChI=1S/C26H39NO3/c28-25(29)8-2-6-20-27-19-5-1-7-24(27)21-9-11-22(12-10-21)30-23-13-17-26(18-14-23)15-3-4-16-26/h9-12,23-24H,1-8,13-20H2,(H,28,29)
InChIKeyQKDLOKTWIPFQRY-UHFFFAOYSA-N
XLogP6.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.60
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-methoxyphenyl)azepan-1-yl]butanoic acid
CID 119134501
5-[(2R)-2-(3-fluorophenyl)pyrrolidin-1-yl]pentanoic acid
CID 129398261
3-[(2S)-2-(3-methoxyphenyl)piperidin-1-yl]propanoic acid
CID 95716440
2-(4-methoxyphenyl)-1-(4-methylsulfonylbutyl)azepane
CID 86779105
4-(4-phenoxypiperidin-1-yl)butanoic acid
CID 119134907
2-(2-phenylpiperidin-1-yl)acetic acid
CID 23201321
benzoic acid;3-(2-phenylpiperidin-1-yl)propan-1-ol;hydrochloride
CID 21153815
4-[(2S)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
CID 124607930
4-[(2R)-2-(2,3-dimethylphenyl)piperidin-1-yl]butanoic acid
CID 124607931
ethyl 4-[4-(4-spiro[4.5]decan-8-yloxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butanoate
CID 90183888
2-[2-(4-chlorophenyl)azepan-1-yl]acetic acid
CID 119135905
3-[(2S)-2-(4-fluorophenyl)piperidin-1-yl]propanamide
CID 95715360

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid?
The IUPAC name of 5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid (CID 90178310) is 5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid.
What is the SMILES notation for 5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid?
The canonical SMILES for 5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid is O=C(O)CCCCN1CCCCC1c1ccc(OC2CCC3(CCCC3)CC2)cc1.
What is the InChIKey of 5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid?
The InChIKey is QKDLOKTWIPFQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39NO3/c28-25(29)8-2-6-20-27-19-5-1-7-24(27)21-9-11-22(12-10-21)30-23-13-17-26(18-14-23)15-3-4-16-26/h9-12,23-24H,1-8,13-20H2,(H,28,29).
What are the key properties of 5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid?
5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid has a molecular weight of 413.60 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-spiro[4.5]decan-8-yloxyphenyl)piperidin-1-yl]pentanoic acid is sourced from PubChem (CID 90178310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).