(3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid

C17H28N2O4 — CID 119137245

IUPAC(3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)C(=O)N1CCCC(C(=O)N2CCC[C@H](C(=O)O)C2)C1
InChIInChI=1S/C17H28N2O4/c1-17(2,3)16(23)19-9-4-6-12(10-19)14(20)18-8-5-7-13(11-18)15(21)22/h12-13H,4-11H2,1-3H3,(H,21,22)/t12?,13-/m0/s1
InChIKeyAQXCKIZAYXWSMP-ABLWVSNPSA-N
MW324.42 g/mol
LogP1.59
Rot. Bonds2

About (3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid

(3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid (PubChem CID 119137245) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is (3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
PubChem CID119137245
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name(3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)C(=O)N1CCCC(C(=O)N2CCC[C@H](C(=O)O)C2)C1
InChIInChI=1S/C17H28N2O4/c1-17(2,3)16(23)19-9-4-6-12(10-19)14(20)18-8-5-7-13(11-18)15(21)22/h12-13H,4-11H2,1-3H3,(H,21,22)/t12?,13-/m0/s1
InChIKeyAQXCKIZAYXWSMP-ABLWVSNPSA-N
XLogP1.59
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-[(3R)-3-(piperidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 94857668
1-[3-(3-aminopiperidine-1-carbonyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 119381930
1-[3-[(3R)-3-aminopyrrolidine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 119413592
1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-2-carboxylic acid
CID 102557880
1-[1-(pyrrolidine-1-carbonyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119136251
1-[3-(4-ethylpiperazine-1-carbonyl)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 47984373
methyl (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate
CID 78919329
1-[3-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)piperidin-1-yl]-2,2-dimethylpropan-1-one;hydrochloride
CID 119639555
1-(3-amino-2,2,3-trimethylbutanoyl)piperidine-3-carboxylic acid
CID 65269823
1-(1-acetylpiperidine-4-carbonyl)piperidine-3-carboxylic acid
CID 43170987
(3S)-1-[(3R)-1-propan-2-ylpiperidine-3-carbonyl]piperidine-3-carboxylic acid
CID 118103357
1-[3-[4-(2-hydroxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 47988393

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid (CID 119137245) is (3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid is CC(C)(C)C(=O)N1CCCC(C(=O)N2CCC[C@H](C(=O)O)C2)C1.
What is the InChIKey of (3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid?
The InChIKey is AQXCKIZAYXWSMP-ABLWVSNPSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-17(2,3)16(23)19-9-4-6-12(10-19)14(20)18-8-5-7-13(11-18)15(21)22/h12-13H,4-11H2,1-3H3,(H,21,22)/t12?,13-/m0/s1.
What are the key properties of (3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid?
(3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid has a molecular weight of 324.42 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[1-(2,2-dimethylpropanoyl)piperidine-3-carbonyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 119137245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).