3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid

C16H27NO4 — CID 81043092

IUPAC3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)CC2CCCCO2)C1
InChIInChI=1S/C16H27NO4/c1-12(9-16(19)20)13-5-4-7-17(11-13)15(18)10-14-6-2-3-8-21-14/h12-14H,2-11H2,1H3,(H,19,20)
InChIKeyBJXIBALHLCJWBN-UHFFFAOYSA-N
MW297.40 g/mol
LogP2.30
Rot. Bonds5

About 3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid

3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid (PubChem CID 81043092) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is 3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid
PubChem CID81043092
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Name3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)CC2CCCCO2)C1
InChIInChI=1S/C16H27NO4/c1-12(9-16(19)20)13-5-4-7-17(11-13)15(18)10-14-6-2-3-8-21-14/h12-14H,2-11H2,1H3,(H,19,20)
InChIKeyBJXIBALHLCJWBN-UHFFFAOYSA-N
XLogP2.30
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-[(2S)-oxolane-2-carbonyl]piperidin-3-yl]butanoic acid
CID 104855870
3-[1-[2-(methylamino)acetyl]piperidin-3-yl]butanoic acid
CID 81046132
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]butanoic acid
CID 81046487
3-[(3R)-1-[2-[(2R)-oxan-2-yl]acetyl]piperidin-3-yl]propanoic acid
CID 124517290
3-[1-[2-(1-aminocyclobutyl)acetyl]piperidin-3-yl]butanoic acid
CID 81046858
3-[1-[ethyl(propan-2-yl)carbamoyl]piperidin-3-yl]butanoic acid
CID 81047175
3-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]butanoic acid
CID 81046204
3-[1-(2,2-difluoroacetyl)piperidin-3-yl]butanoic acid
CID 103513401
3-[1-[methyl(oxolan-3-yl)carbamoyl]piperidin-3-yl]butanoic acid
CID 82731394
3-[1-[2-[1-(aminomethyl)cyclobutyl]acetyl]piperidin-3-yl]butanoic acid
CID 81176622
3-[1-(4-methoxybutanoyl)piperidin-3-yl]butanoic acid
CID 81046195
3-[1-(3-ethoxypropanoyl)piperidin-3-yl]butanoic acid
CID 81047214

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid (CID 81043092) is 3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(C(=O)CC2CCCCO2)C1.
What is the InChIKey of 3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid?
The InChIKey is BJXIBALHLCJWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-12(9-16(19)20)13-5-4-7-17(11-13)15(18)10-14-6-2-3-8-21-14/h12-14H,2-11H2,1H3,(H,19,20).
What are the key properties of 3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid?
3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid has a molecular weight of 297.40 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(oxan-2-yl)acetyl]piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81043092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).