3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid

C16H29NO3 — CID 120689656

IUPAC3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid
SMILESCC(C)CC(C)(C)C(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C16H29NO3/c1-12(2)10-16(3,4)15(20)17-9-5-6-13(11-17)7-8-14(18)19/h12-13H,5-11H2,1-4H3,(H,18,19)
InChIKeyOYCHXYNFVDJDQR-UHFFFAOYSA-N
MW283.41 g/mol
LogP3.16
Rot. Bonds6

About 3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid

3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid (PubChem CID 120689656) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is 3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid
PubChem CID120689656
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Name3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid
SMILESCC(C)CC(C)(C)C(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C16H29NO3/c1-12(2)10-16(3,4)15(20)17-9-5-6-13(11-17)7-8-14(18)19/h12-13H,5-11H2,1-4H3,(H,18,19)
InChIKeyOYCHXYNFVDJDQR-UHFFFAOYSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[1-(2-cyclopentyl-2-methylpropanoyl)piperidin-3-yl]propanoic acid
CID 120536477
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 2756824
2,2,4-trimethyl-1-[3-(methylamino)piperidin-1-yl]pentan-1-one;hydrochloride
CID 119489879
3-[1-(3-amino-2-methylpropanoyl)piperidin-3-yl]propanoic acid
CID 62669121
3-[1-[2-methyl-3-(methylamino)propanoyl]piperidin-3-yl]propanoic acid
CID 79201596
3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid
CID 124683470
3-[1-(1-cyclopropylethyl)piperidin-3-yl]propanoic acid
CID 65071823
2-[acetyl-[1-(2,2,4-trimethylpentanoyl)azepan-4-yl]amino]acetic acid
CID 120606285
3-[1-(hexan-2-ylcarbamoyl)piperidin-3-yl]propanoic acid
CID 62199708
3-[1-[1-(dimethylamino)propan-2-ylcarbamoyl]piperidin-3-yl]propanoic acid
CID 82938050
3-[1-(propylcarbamoyl)piperidin-3-yl]propanoic acid
CID 55135166
1-(4-hydroxypiperidin-1-yl)-2,2,4-trimethylpentan-1-one
CID 111970406

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid (CID 120689656) is 3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid is CC(C)CC(C)(C)C(=O)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid?
The InChIKey is OYCHXYNFVDJDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3/c1-12(2)10-16(3,4)15(20)17-9-5-6-13(11-17)7-8-14(18)19/h12-13H,5-11H2,1-4H3,(H,18,19).
What are the key properties of 3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid?
3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid has a molecular weight of 283.41 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2,4-trimethylpentanoyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 120689656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).