(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid

C12H23NO2 — CID 42234068

IUPAC(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C12H23NO2/c1-8(2)11(12(14)15)13-6-9(3)5-10(4)7-13/h8-11H,5-7H2,1-4H3,(H,14,15)/t9-,10+,11-/m0/s1
InChIKeyGOUFZXZRYVCGNY-AXFHLTTASA-N
MW213.32 g/mol
LogP2.07
Rot. Bonds3

About (2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid

(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid (PubChem CID 42234068) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is (2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid
PubChem CID42234068
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid
SMILESCC(C)[C@@H](C(=O)O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C12H23NO2/c1-8(2)11(12(14)15)13-6-9(3)5-10(4)7-13/h8-11H,5-7H2,1-4H3,(H,14,15)/t9-,10+,11-/m0/s1
InChIKeyGOUFZXZRYVCGNY-AXFHLTTASA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-3-methyl-2-[(3R)-3-methylpiperidin-1-yl]butanoic acid
CID 42309455
2-(3-azabicyclo[3.1.0]hexan-3-yl)-3-methylbutanoic acid
CID 83817259
2-(3,5-dimethylpiperidin-1-yl)propanoic acid
CID 20985542
3-methyl-2-(3-propan-2-ylazetidin-1-yl)butanoic acid
CID 79687679
3-methyl-2-(3-methylazetidin-1-yl)pentanoic acid
CID 79687657
2-(3-hydroxy-4-methylpyrrolidin-1-yl)-3-methylbutanoic acid
CID 127020427
(2R)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propanamide
CID 99994089
(2S)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]propanamide
CID 39257636
2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoic acid
CID 64681029
(2S)-3-methyl-2-piperidin-1-ylbutanoic acid
CID 42304661
3-methyl-2-(4-propan-2-ylpiperazin-1-yl)butanoic acid
CID 43585421
(2S)-2-(azepan-1-yl)-3-methylbutanoic acid
CID 42309998

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid (CID 42234068) is (2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid is CC(C)[C@@H](C(=O)O)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of (2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid?
The InChIKey is GOUFZXZRYVCGNY-AXFHLTTASA-N. The full InChI is InChI=1S/C12H23NO2/c1-8(2)11(12(14)15)13-6-9(3)5-10(4)7-13/h8-11H,5-7H2,1-4H3,(H,14,15)/t9-,10+,11-/m0/s1.
What are the key properties of (2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid?
(2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid has a molecular weight of 213.32 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 42234068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).