3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid

C16H31NO3 — CID 81046314

IUPAC3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid
SMILESCOC(C)(C)CC(C)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C16H31NO3/c1-12(9-15(18)19)14-7-6-8-17(11-14)13(2)10-16(3,4)20-5/h12-14H,6-11H2,1-5H3,(H,18,19)
InChIKeyIUZMQYQNBSBBJR-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.01
Rot. Bonds7

About 3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid

3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid (PubChem CID 81046314) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is 3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid
PubChem CID81046314
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Name3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid
SMILESCOC(C)(C)CC(C)N1CCCC(C(C)CC(=O)O)C1
InChIInChI=1S/C16H31NO3/c1-12(9-15(18)19)14-7-6-8-17(11-14)13(2)10-16(3,4)20-5/h12-14H,6-11H2,1-5H3,(H,18,19)
InChIKeyIUZMQYQNBSBBJR-UHFFFAOYSA-N
XLogP3.01
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-nonan-2-ylpiperidin-3-yl)butanoic acid
CID 81047869
3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid
CID 114867007
3-cyclobutylbutanoic acid
CID 82594402
(3S)-3-cyclobutylbutanoic acid
CID 96733267
3-[1-[1-(furan-2-yl)propan-2-yl]piperidin-3-yl]butanoic acid
CID 81046243
3-[1-(2-amino-3,3-dimethylbutanoyl)piperidin-3-yl]butanoic acid
CID 115867296
N-(2-aminoethyl)-1-(4-methoxy-4-methylpentan-2-yl)piperidine-3-carboxamide
CID 63252237
2-amino-2-methyl-4-(3-methylpiperidin-1-yl)pentanoic acid
CID 64725193
3-[1-[1-(4-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
CID 81048429
3-[1-(1-pyridin-4-ylethyl)piperidin-3-yl]butanoic acid
CID 81046611
3-[1-(2,2-difluoroacetyl)piperidin-3-yl]butanoic acid
CID 103513401
3-[1-[1-(2-chlorophenyl)ethyl]piperidin-3-yl]butanoic acid
CID 81047875

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid (CID 81046314) is 3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid is COC(C)(C)CC(C)N1CCCC(C(C)CC(=O)O)C1.
What is the InChIKey of 3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid?
The InChIKey is IUZMQYQNBSBBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-12(9-15(18)19)14-7-6-8-17(11-14)13(2)10-16(3,4)20-5/h12-14H,6-11H2,1-5H3,(H,18,19).
What are the key properties of 3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid?
3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid has a molecular weight of 285.43 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-methoxy-4-methylpentan-2-yl)piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81046314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).