2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid

C17H31NO3 — CID 176612157

IUPAC2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid
SMILESCC(C)CCCC1(CC(=O)O)CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C17H31NO3/c1-13(2)6-5-7-17(12-15(19)20)8-10-18(11-9-17)16(21)14(3)4/h13-14H,5-12H2,1-4H3,(H,19,20)
InChIKeyHALVHUXRLDQLNN-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.55
Rot. Bonds7

About 2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid

2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid (PubChem CID 176612157) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid
PubChem CID176612157
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid
SMILESCC(C)CCCC1(CC(=O)O)CCN(C(=O)C(C)C)CC1
InChIInChI=1S/C17H31NO3/c1-13(2)6-5-7-17(12-15(19)20)8-10-18(11-9-17)16(21)14(3)4/h13-14H,5-12H2,1-4H3,(H,19,20)
InChIKeyHALVHUXRLDQLNN-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid (CID 176612157) is 2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid is CC(C)CCCC1(CC(=O)O)CCN(C(=O)C(C)C)CC1.
What is the InChIKey of 2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid?
The InChIKey is HALVHUXRLDQLNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-13(2)6-5-7-17(12-15(19)20)8-10-18(11-9-17)16(21)14(3)4/h13-14H,5-12H2,1-4H3,(H,19,20).
What are the key properties of 2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid?
2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid has a molecular weight of 297.44 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpentyl)-1-(2-methylpropanoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 176612157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).