(2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid

C14H25NO3 — CID 122116802

IUPAC(2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid
SMILESCCC(C)C(C)C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C14H25NO3/c1-5-9(2)10(3)13(16)15-8-6-7-12(11(15)4)14(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)/t9?,10?,11-,12-/m0/s1
InChIKeyBJMHYLUITFLIRM-QQFIATSDSA-N
MW255.36 g/mol
LogP2.38
Rot. Bonds4

About (2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid

(2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116802) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is (2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID122116802
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name(2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid
SMILESCCC(C)C(C)C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C14H25NO3/c1-5-9(2)10(3)13(16)15-8-6-7-12(11(15)4)14(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)/t9?,10?,11-,12-/m0/s1
InChIKeyBJMHYLUITFLIRM-QQFIATSDSA-N
XLogP2.38
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 122115222
(2S,3S)-2,3-dimethyl-1-[(2R)-2-methylpyrrolidin-1-yl]pentan-1-one
CID 58185317
(2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid
CID 122116642
(2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122116867
(2S,3S)-2-methyl-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
CID 122114574
(2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122114524
(2S,3S)-2-methyl-1-[methyl(propan-2-yl)carbamoyl]piperidine-3-carboxylic acid
CID 122104890
1-carbamoyl-2-methylpiperidine-3-carboxylic acid
CID 130961604
1-(2,3-dimethylpentanoyl)piperidine-3-carboxylic acid
CID 120512637
(2R,3R)-1-(3-cyclopropylpropanoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115908
(2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122116521
(2S,3S)-1-[2-(4-methoxyphenoxy)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115214

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid (CID 122116802) is (2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid is CCC(C)C(C)C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is BJMHYLUITFLIRM-QQFIATSDSA-N. The full InChI is InChI=1S/C14H25NO3/c1-5-9(2)10(3)13(16)15-8-6-7-12(11(15)4)14(17)18/h9-12H,5-8H2,1-4H3,(H,17,18)/t9?,10?,11-,12-/m0/s1.
What are the key properties of (2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid?
(2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid has a molecular weight of 255.36 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).