4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid

C17H31NO3 — CID 63125277

IUPAC4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CC(C)CC(C)(C)C)CC1
InChIInChI=1S/C17H31NO3/c1-6-17(15(20)21)7-9-18(10-8-17)14(19)11-13(2)12-16(3,4)5/h13H,6-12H2,1-5H3,(H,20,21)
InChIKeyQEZGTNABHIHZJS-UHFFFAOYSA-N
MW297.44 g/mol
LogP3.55
Rot. Bonds5

About 4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid

4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid (PubChem CID 63125277) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid
PubChem CID63125277
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)CC(C)CC(C)(C)C)CC1
InChIInChI=1S/C17H31NO3/c1-6-17(15(20)21)7-9-18(10-8-17)14(19)11-13(2)12-16(3,4)5/h13H,6-12H2,1-5H3,(H,20,21)
InChIKeyQEZGTNABHIHZJS-UHFFFAOYSA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

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Related Compounds

1-[2-(tert-butylamino)acetyl]-4-ethylpiperidine-4-carboxylic acid
CID 79257130
1-[3-(aminomethyl)pentanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 81079245
(3R)-3,5,5-trimethyl-1-piperazin-1-ylhexan-1-one
CID 93256892
1-[4-(1-aminoethyl)piperidin-1-yl]-3,5,5-trimethylhexan-1-one
CID 63595847
1-[2-(aminomethyl)-4,4-dimethylpentanoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 107472114
(3R)-1-(1,4-diazepan-1-yl)-3,5,5-trimethylhexan-1-one
CID 93256894
1-[(2R)-2-amino-4-methylpentanoyl]-4-ethylpiperidine-4-carboxylic acid
CID 104903454
4-ethyl-1-[2-(prop-2-ynylamino)acetyl]piperidine-4-carboxylic acid
CID 79272527
2-[4-(3,5,5-trimethylhexanoyl)piperazin-1-yl]acetonitrile
CID 63337260
4-ethyl-1-[2-hydroxypropyl(methyl)carbamoyl]piperidine-4-carboxylic acid
CID 63127367
4-ethyl-1-(2-methylbutan-2-ylcarbamoyl)piperidine-4-carboxylic acid
CID 55177965
1-(3,3-dimethylpiperazin-1-yl)-3,5,5-trimethylhexan-1-one
CID 79507159

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid (CID 63125277) is 4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)CC(C)CC(C)(C)C)CC1.
What is the InChIKey of 4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid?
The InChIKey is QEZGTNABHIHZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-6-17(15(20)21)7-9-18(10-8-17)14(19)11-13(2)12-16(3,4)5/h13H,6-12H2,1-5H3,(H,20,21).
What are the key properties of 4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid?
4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-(3,5,5-trimethylhexanoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 63125277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).