(3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride

C13H24ClF2NO2 — CID 178134382

IUPAC(3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride
SMILESCC(C)(C)[C@H]1CNC[C@](CCC(F)F)(C(=O)O)C1.Cl
InChIInChI=1S/C13H23F2NO2.ClH/c1-12(2,3)9-6-13(11(17)18,8-16-7-9)5-4-10(14)15;/h9-10,16H,4-8H2,1-3H3,(H,17,18);1H/t9-,13-;/m1./s1
InChIKeyWHSLBYOOWKWHDA-BDROLASLSA-N
MW299.79 g/mol
LogP3.18
Rot. Bonds4

About (3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride

(3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride (PubChem CID 178134382) has the molecular formula C13H24ClF2NO2 and a molecular weight of 299.79 g/mol. Its IUPAC name is (3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride
PubChem CID178134382
Molecular FormulaC13H24ClF2NO2
Molecular Weight299.79 g/mol
Exact Mass299.15
IUPAC Name(3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride
SMILESCC(C)(C)[C@H]1CNC[C@](CCC(F)F)(C(=O)O)C1.Cl
InChIInChI=1S/C13H23F2NO2.ClH/c1-12(2,3)9-6-13(11(17)18,8-16-7-9)5-4-10(14)15;/h9-10,16H,4-8H2,1-3H3,(H,17,18);1H/t9-,13-;/m1./s1
InChIKeyWHSLBYOOWKWHDA-BDROLASLSA-N
XLogP3.18
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.79
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,5S)-5-tert-butyl-3-(3-methylbutyl)piperidine-3-carboxylic acid;hydrochloride
CID 177236663
4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid
CID 79425033
3-ethyl-5-methylpiperidine-3-carboxylic acid
CID 130899276
methyl (3S,5S)-5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxylate
CID 178134234
4-tert-butyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79424929
(2R,6S)-6-tert-butyl-2-propylmorpholine-2-carboxylic acid;hydrochloride
CID 178134265
4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
CID 63402607
5-tert-butyl-1,3-diazinane
CID 153432359
(4-tert-butylpiperidin-1-yl)-(3-ethylpyrrolidin-3-yl)methanone
CID 63141988
methyl (3R)-3-butyl-5-(2,2-dimethylpropyl)piperidine-3-carboxylate;molecular hydrogen
CID 178134303
[(3R,5S)-5-tert-butyl-3-(2,2,2-trifluoroethoxymethyl)piperidin-3-yl]-methoxymethanol
CID 178134243
1-(2,2-difluoroethyl)-4-methylcyclohexane-1-carboxylic acid
CID 79425430

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride (CID 178134382) is (3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride is CC(C)(C)[C@H]1CNC[C@](CCC(F)F)(C(=O)O)C1.Cl.
What is the InChIKey of (3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is WHSLBYOOWKWHDA-BDROLASLSA-N. The full InChI is InChI=1S/C13H23F2NO2.ClH/c1-12(2,3)9-6-13(11(17)18,8-16-7-9)5-4-10(14)15;/h9-10,16H,4-8H2,1-3H3,(H,17,18);1H/t9-,13-;/m1./s1.
What are the key properties of (3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride?
(3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 299.79 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 178134382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).