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

C15H30ClNO2 — CID 177236663

IUPAC(3R,5S)-5-tert-butyl-3-(3-methylbutyl)piperidine-3-carboxylic acid;hydrochloride
SMILESCC(C)CC[C@]1(C(=O)O)CNC[C@H](C(C)(C)C)C1.Cl
InChIInChI=1S/C15H29NO2.ClH/c1-11(2)6-7-15(13(17)18)8-12(9-16-10-15)14(3,4)5;/h11-12,16H,6-10H2,1-5H3,(H,17,18);1H/t12-,15-;/m1./s1
InChIKeyXNBIYNQXJOBTJU-XRZFDKQNSA-N
MW291.86 g/mol
LogP3.57
Rot. Bonds4

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

(3R,5S)-5-tert-butyl-3-(3-methylbutyl)piperidine-3-carboxylic acid;hydrochloride (PubChem CID 177236663) has the molecular formula C15H30ClNO2 and a molecular weight of 291.86 g/mol. Its IUPAC name is (3R,5S)-5-tert-butyl-3-(3-methylbutyl)piperidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3R,5S)-5-tert-butyl-3-(3-methylbutyl)piperidine-3-carboxylic acid;hydrochloride
PubChem CID177236663
Molecular FormulaC15H30ClNO2
Molecular Weight291.86 g/mol
Exact Mass291.20
IUPAC Name(3R,5S)-5-tert-butyl-3-(3-methylbutyl)piperidine-3-carboxylic acid;hydrochloride
SMILESCC(C)CC[C@]1(C(=O)O)CNC[C@H](C(C)(C)C)C1.Cl
InChIInChI=1S/C15H29NO2.ClH/c1-11(2)6-7-15(13(17)18)8-12(9-16-10-15)14(3,4)5;/h11-12,16H,6-10H2,1-5H3,(H,17,18);1H/t12-,15-;/m1./s1
InChIKeyXNBIYNQXJOBTJU-XRZFDKQNSA-N
XLogP3.57
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.86
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,5S)-5-tert-butyl-3-(3,3-difluoropropyl)piperidine-3-carboxylic acid;hydrochloride
CID 178134382
methyl (3S,5S)-5-tert-butyl-3-[[(2R)-oxolan-2-yl]methyl]piperidine-3-carboxylate
CID 178134234
3-ethyl-5-methylpiperidine-3-carboxylic acid
CID 130899276
3-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 63140661
4-tert-butyl-1-(2-methylpentyl)cyclohexane-1-carboxylic acid
CID 63402607
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
(3,4-dichlorophenyl)-[(3R)-3-(3-methylbutyl)pyrrolidin-3-yl]methanone
CID 59744909
4-tert-butyl-1-(2,2-difluoroethyl)cyclohexane-1-carboxylic acid
CID 79425033
3-methyl-1-[1-(3-methylbutyl)cyclopropyl]butan-1-one
CID 169289970
4-tert-butyl-1-[(1-hydroxycyclopentyl)methyl]cyclohexane-1-carboxylic acid
CID 79426221
4-tert-butyl-1-(2-hydroxy-2-methylpropyl)cyclohexane-1-carboxylic acid
CID 79425798

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-tert-butyl-3-(3-methylbutyl)piperidine-3-carboxylic acid;hydrochloride?
The IUPAC name of (3R,5S)-5-tert-butyl-3-(3-methylbutyl)piperidine-3-carboxylic acid;hydrochloride (CID 177236663) is (3R,5S)-5-tert-butyl-3-(3-methylbutyl)piperidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for (3R,5S)-5-tert-butyl-3-(3-methylbutyl)piperidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for (3R,5S)-5-tert-butyl-3-(3-methylbutyl)piperidine-3-carboxylic acid;hydrochloride is CC(C)CC[C@]1(C(=O)O)CNC[C@H](C(C)(C)C)C1.Cl.
What is the InChIKey of (3R,5S)-5-tert-butyl-3-(3-methylbutyl)piperidine-3-carboxylic acid;hydrochloride?
The InChIKey is XNBIYNQXJOBTJU-XRZFDKQNSA-N. The full InChI is InChI=1S/C15H29NO2.ClH/c1-11(2)6-7-15(13(17)18)8-12(9-16-10-15)14(3,4)5;/h11-12,16H,6-10H2,1-5H3,(H,17,18);1H/t12-,15-;/m1./s1.
What are the key properties of (3R,5S)-5-tert-butyl-3-(3-methylbutyl)piperidine-3-carboxylic acid;hydrochloride?
(3R,5S)-5-tert-butyl-3-(3-methylbutyl)piperidine-3-carboxylic acid;hydrochloride has a molecular weight of 291.86 g/mol, XLogP of 3.57, 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-methylbutyl)piperidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 177236663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).