(3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid

C14H22F3NO4 — CID 97128216

IUPAC(3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C14H22F3NO4/c1-22-9-3-6-13(12(20)21)5-2-8-18(10-13)11(19)4-7-14(15,16)17/h2-10H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyUQUFKOPWXRPYQF-ZDUSSCGKSA-N
MW325.33 g/mol
LogP2.45
Rot. Bonds7

About (3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid

(3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid (PubChem CID 97128216) has the molecular formula C14H22F3NO4 and a molecular weight of 325.33 g/mol. Its IUPAC name is (3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
PubChem CID97128216
Molecular FormulaC14H22F3NO4
Molecular Weight325.33 g/mol
Exact Mass325.15
IUPAC Name(3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
SMILESCOCCC[C@@]1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1
InChIInChI=1S/C14H22F3NO4/c1-22-9-3-6-13(12(20)21)5-2-8-18(10-13)11(19)4-7-14(15,16)17/h2-10H2,1H3,(H,20,21)/t13-/m0/s1
InChIKeyUQUFKOPWXRPYQF-ZDUSSCGKSA-N
XLogP2.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(methoxymethyl)cyclobutanecarbonyl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 72855120
(3R)-3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 97126186
3-(3-methoxypropyl)-1-[3-(2-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 72876430
3-(3-methoxypropyl)-1-[2-(4-methyl-1,4-diazepan-1-yl)acetyl]piperidine-3-carboxylic acid
CID 72849133
1-(carboxymethyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 70764061
3-(2-methoxyethyl)-1-[4-(1H-pyrazol-4-yl)butanoyl]piperidine-3-carboxylic acid
CID 72915565
1-[2-(3,4-difluorophenyl)acetyl]-3-(2-methoxyethyl)piperidine-3-carboxylic acid
CID 72894002
(3S)-1-(2,5-dimethylfuran-3-carbonyl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97120972
3-propyl-1-(3,3,3-trifluoropropylcarbamoyl)piperidine-3-carboxylic acid
CID 63227692
3-(2-methoxyethyl)-1-[2-(trifluoromethyl)benzoyl]piperidine-3-carboxylic acid
CID 72865109
1-[2-methoxyethyl(methyl)carbamoyl]-3-propylpiperidine-3-carboxylic acid
CID 63136210
(3S)-1-[1-(cyclopropanecarbonyl)piperidin-4-yl]-3-(3-methoxypropyl)piperidine-3-carboxylic acid
CID 97130199

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid (CID 97128216) is (3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid is COCCC[C@@]1(C(=O)O)CCCN(C(=O)CCC(F)(F)F)C1.
What is the InChIKey of (3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid?
The InChIKey is UQUFKOPWXRPYQF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H22F3NO4/c1-22-9-3-6-13(12(20)21)5-2-8-18(10-13)11(19)4-7-14(15,16)17/h2-10H2,1H3,(H,20,21)/t13-/m0/s1.
What are the key properties of (3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid?
(3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid has a molecular weight of 325.33 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-methoxypropyl)-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 97128216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).