3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid

C18H35NO2 — CID 114867007

IUPAC3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid
SMILESCC(C)CC(CC(C)C)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C18H35NO2/c1-13(2)9-17(10-14(3)4)19-8-6-7-16(12-19)15(5)11-18(20)21/h13-17H,6-12H2,1-5H3,(H,20,21)
InChIKeyWRDOUZDSWRWQMA-UHFFFAOYSA-N
MW297.48 g/mol
LogP4.27
Rot. Bonds8

About 3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid

3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid (PubChem CID 114867007) has the molecular formula C18H35NO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is 3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid
PubChem CID114867007
Molecular FormulaC18H35NO2
Molecular Weight297.48 g/mol
Exact Mass297.27
IUPAC Name3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid
SMILESCC(C)CC(CC(C)C)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C18H35NO2/c1-13(2)9-17(10-14(3)4)19-8-6-7-16(12-19)15(5)11-18(20)21/h13-17H,6-12H2,1-5H3,(H,20,21)
InChIKeyWRDOUZDSWRWQMA-UHFFFAOYSA-N
XLogP4.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid (CID 114867007) is 3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid is CC(C)CC(CC(C)C)N1CCCC(C(C)CC(=O)O)C1.
What is the InChIKey of 3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid?
The InChIKey is WRDOUZDSWRWQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO2/c1-13(2)9-17(10-14(3)4)19-8-6-7-16(12-19)15(5)11-18(20)21/h13-17H,6-12H2,1-5H3,(H,20,21).
What are the key properties of 3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid?
3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid has a molecular weight of 297.48 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid is sourced from PubChem (CID 114867007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).