(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid

C12H21NO3 — CID 122115222

IUPAC(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
SMILESCCC(C)C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C12H21NO3/c1-4-8(2)11(14)13-7-5-6-10(9(13)3)12(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t8?,9-,10-/m0/s1
InChIKeyZOKBXFKPNZFUPY-AGROOBSYSA-N
MW227.30 g/mol
LogP1.74
Rot. Bonds3

About (2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid (PubChem CID 122115222) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
PubChem CID122115222
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Name(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
SMILESCCC(C)C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C
InChIInChI=1S/C12H21NO3/c1-4-8(2)11(14)13-7-5-6-10(9(13)3)12(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t8?,9-,10-/m0/s1
InChIKeyZOKBXFKPNZFUPY-AGROOBSYSA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,3S)-2-methyl-1-(2-methylhexanoyl)piperidine-3-carboxylic acid
CID 122116642
(2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116802
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
3-methyl-1-(2-methylbutanoyl)piperidine-2-carboxylic acid
CID 107069721
(2S,3S)-2-methyl-1-[2-methyl-3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122116521
(2S,3S)-2-methyl-1-(3-methylbutanoyl)piperidine-3-carboxylic acid
CID 122114574
(2S,3S)-1-(2-butan-2-yloxyacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122116867
(2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
CID 122115966
(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
2-methyl-1-[2-(2-oxopropyl)pyrrolidin-1-yl]butan-1-one
CID 79541210
(2S,3S)-1-(2-ethoxy-2-phenylacetyl)-2-methylpiperidine-3-carboxylic acid
CID 122114524

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid (CID 122115222) is (2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid is CCC(C)C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C.
What is the InChIKey of (2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid?
The InChIKey is ZOKBXFKPNZFUPY-AGROOBSYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-4-8(2)11(14)13-7-5-6-10(9(13)3)12(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)/t8?,9-,10-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid has a molecular weight of 227.30 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122115222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).