(2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid

C11H19F2NO2 — CID 162115122

IUPAC(2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid
SMILESCCC(CCN1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C11H19F2NO2/c1-2-9(10(15)16)3-6-14-7-4-11(12,13)5-8-14/h9H,2-8H2,1H3,(H,15,16)
InChIKeyZGQWWUNSCUCQIB-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.22
Rot. Bonds5

About (2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid

(2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid (PubChem CID 162115122) has the molecular formula C11H19F2NO2 and a molecular weight of 235.27 g/mol. Its IUPAC name is (2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid.

Molecular Properties

Compound Name(2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid
PubChem CID162115122
Molecular FormulaC11H19F2NO2
Molecular Weight235.27 g/mol
Exact Mass235.14
IUPAC Name(2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid
SMILESCCC(CCN1CCC(F)(F)CC1)C(=O)O
InChIInChI=1S/C11H19F2NO2/c1-2-9(10(15)16)3-6-14-7-4-11(12,13)5-8-14/h9H,2-8H2,1H3,(H,15,16)
InChIKeyZGQWWUNSCUCQIB-UHFFFAOYSA-N
XLogP2.22
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Methylpiperidine-4-carboxylic acid
CID 2736939
4-Piperidinecarboxylic acid, 1-methyl-, hydrochloride (1:1)
CID 2760043
1-Isopropylpiperidine-4-Carboxylic Acid
CID 6484187
1-(3-Methylbutanoyl)-4-piperidinecarboxylic acid
CID 16769238
1-(2-Methylpropanoyl)piperidine-4-carboxylic acid
CID 16770959
1-(Cyclopropylmethyl)piperidine-4-carboxylic acid hydrochloride
CID 17221488
1-Propylpiperidine-4-carboxylic acid hydrochloride
CID 43810467
1-Ethylpiperidine-4-carboxylic acid hydrochloride
CID 45075030
1-(Propan-2-yl)piperidine-4-carboxylic acid hydrochloride
CID 45075031
1,4-Dimethylpiperidine-4-carboxylic acid hydrochloride
CID 45595338
1-Boc-3,3-difluoropiperidin-4-carboxylic acid
CID 72207303
1-(2,2-Difluoroethyl)piperidine-4-carboxylic acid hydrochloride
CID 91647610

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid?
The IUPAC name of (2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid (CID 162115122) is (2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid.
What is the SMILES notation for (2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid?
The canonical SMILES for (2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid is CCC(CCN1CCC(F)(F)CC1)C(=O)O.
What is the InChIKey of (2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid?
The InChIKey is ZGQWWUNSCUCQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO2/c1-2-9(10(15)16)3-6-14-7-4-11(12,13)5-8-14/h9H,2-8H2,1H3,(H,15,16).
What are the key properties of (2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid?
(2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid has a molecular weight of 235.27 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4,4-difluoropiperidin-1-yl)-2-ethylbutanoic acid is sourced from PubChem (CID 162115122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).