2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid

C16H31NO4 — CID 107263626

IUPAC2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCCCCOCC(O)CN1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C16H31NO4/c1-4-5-9-21-12-14(18)11-17-8-6-7-13(10-17)16(2,3)15(19)20/h13-14,18H,4-12H2,1-3H3,(H,19,20)
InChIKeyWVXZVCWGRJOXHM-UHFFFAOYSA-N
MW301.43 g/mol
LogP1.99
Rot. Bonds9

About 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid

2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid (PubChem CID 107263626) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid
PubChem CID107263626
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid
SMILESCCCCOCC(O)CN1CCCC(C(C)(C)C(=O)O)C1
InChIInChI=1S/C16H31NO4/c1-4-5-9-21-12-14(18)11-17-8-6-7-13(10-17)16(2,3)15(19)20/h13-14,18H,4-12H2,1-3H3,(H,19,20)
InChIKeyWVXZVCWGRJOXHM-UHFFFAOYSA-N
XLogP1.99
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl 1-[3-(cyclopentyloxy)-2-hydroxypropyl]-4-piperidinecarboxylate hydrochloride
CID 16876983
Ethyl 2-(4-hydroxy-1,3-dimethylpiperidin-3-yl)acetate
CID 54066112
[3-Hydroxy-4-(4-methylpiperazin-1-yl)butan-2-yl] 2-tert-butyl-2,4,4-trimethylhexanoate
CID 123401306
(2-Hydroxy-3-morpholin-4-ylpropyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 123803263
(2-Hydroxy-3-morpholin-4-ylbutyl) 2-tert-butyl-2,4,4-trimethylpentanoate
CID 124022707
[3-[Cyclohexylmethyl-[3-[2-(2,2-dimethylpropyl)-2,4,4-trimethylpentanoyl]oxy-2-hydroxypropyl]amino]-2-hydroxypropyl] 2-tert-butyl-2,5,5-trimethylhexanoate
CID 140500234
(2-Hydroxy-3-morpholin-4-ylpropyl) 2-tert-butyl-2,4-dimethylpentanoate
CID 145620591
ethyl 1-[(2R)-3-cyclohexyloxy-2-hydroxypropyl]piperidine-4-carboxylate
CID 27211339
ethyl 1-[(2S)-3-cyclohexyloxy-2-hydroxypropyl]piperidine-4-carboxylate
CID 27211341
ethyl 1-[(2R)-3-cyclopentyloxy-2-hydroxypropyl]piperidine-4-carboxylate
CID 42588042
ethyl 1-[(2S)-3-cyclopentyloxy-2-hydroxypropyl]piperidine-4-carboxylate
CID 42588044
Ethyl 1-(3-cyclohexyloxy-2-hydroxypropyl)piperidine-4-carboxylate;hydrochloride
CID 44782596

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid (CID 107263626) is 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid is CCCCOCC(O)CN1CCCC(C(C)(C)C(=O)O)C1.
What is the InChIKey of 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid?
The InChIKey is WVXZVCWGRJOXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-4-5-9-21-12-14(18)11-17-8-6-7-13(10-17)16(2,3)15(19)20/h13-14,18H,4-12H2,1-3H3,(H,19,20).
What are the key properties of 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid?
2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid has a molecular weight of 301.43 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-butoxy-2-hydroxypropyl)piperidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 107263626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).