3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid

C18H33NO2 — CID 81047701

IUPAC3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C2CCCC(C)(C)CC2)C1
InChIInChI=1S/C18H33NO2/c1-14(12-17(20)21)15-6-5-11-19(13-15)16-7-4-9-18(2,3)10-8-16/h14-16H,4-13H2,1-3H3,(H,20,21)
InChIKeySUXKDXCFIGHIGZ-UHFFFAOYSA-N
MW295.47 g/mol
LogP4.17
Rot. Bonds4

About 3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid

3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid (PubChem CID 81047701) has the molecular formula C18H33NO2 and a molecular weight of 295.47 g/mol. Its IUPAC name is 3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid
PubChem CID81047701
Molecular FormulaC18H33NO2
Molecular Weight295.47 g/mol
Exact Mass295.25
IUPAC Name3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C2CCCC(C)(C)CC2)C1
InChIInChI=1S/C18H33NO2/c1-14(12-17(20)21)15-6-5-11-19(13-15)16-7-4-9-18(2,3)10-8-16/h14-16H,4-13H2,1-3H3,(H,20,21)
InChIKeySUXKDXCFIGHIGZ-UHFFFAOYSA-N
XLogP4.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid
CID 81046609
3-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-3-yl]butanoic acid
CID 81046818
2-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83199295
2-[1-(4,4-dimethylcycloheptyl)piperidin-4-yl]acetic acid
CID 79605937
3-[1-(1-aminocyclopentanecarbonyl)piperidin-3-yl]butanoic acid
CID 81046430
3-[1-(2,2-difluoroacetyl)piperidin-3-yl]butanoic acid
CID 103513401
3-(1-nonylpiperidin-3-yl)butanoic acid
CID 81047349
3-[1-[2-(1-aminocyclobutyl)acetyl]piperidin-3-yl]butanoic acid
CID 81046858
3-cyclobutylbutanoic acid
CID 82594402
(3S)-3-cyclobutylbutanoic acid
CID 96733267
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]butanoic acid
CID 81046487
3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid
CID 114867007

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid (CID 81047701) is 3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(C2CCCC(C)(C)CC2)C1.
What is the InChIKey of 3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid?
The InChIKey is SUXKDXCFIGHIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33NO2/c1-14(12-17(20)21)15-6-5-11-19(13-15)16-7-4-9-18(2,3)10-8-16/h14-16H,4-13H2,1-3H3,(H,20,21).
What are the key properties of 3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid?
3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid has a molecular weight of 295.47 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81047701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).