(2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid

C12H17N3O3 — CID 122155896

IUPAC(2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid
SMILESCCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C
InChIInChI=1S/C12H17N3O3/c1-3-15-10(16)5-4-8(12(17)18)11(15)9-6-7-13-14(9)2/h6-8,11H,3-5H2,1-2H3,(H,17,18)/t8-,11-/m0/s1
InChIKeyTXJDAAXTYICVPI-KWQFWETISA-N
MW251.29 g/mol
LogP0.80
Rot. Bonds3

About (2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid

(2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid (PubChem CID 122155896) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is (2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid
PubChem CID122155896
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name(2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid
SMILESCCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C
InChIInChI=1S/C12H17N3O3/c1-3-15-10(16)5-4-8(12(17)18)11(15)9-6-7-13-14(9)2/h6-8,11H,3-5H2,1-2H3,(H,17,18)/t8-,11-/m0/s1
InChIKeyTXJDAAXTYICVPI-KWQFWETISA-N
XLogP0.80
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(2R,3R)-1-methyl-2-(1-methyl-1H-pyrazol-5-yl)-6-oxopiperidine-3-carboxylic acid
CID 99713738
rac-(2R,3R)-2-(1,5-dimethyl-1H-pyrazol-4-yl)-1-ethyl-5-oxopyrrolidine-3-carboxylic acid
CID 122155895
rac-(1R,2R)-2-[1-(propan-2-yl)-1H-pyrazol-5-yl]cyclopropane-1-carboxylic acid
CID 124745805
3-[(3R,4S)-4-(4-methylpiperazin-1-yl)-1-[3-(5-methylpyrazol-1-yl)propanoyl]piperidin-3-yl]propanoic acid
CID 72856563
(2S)-4-methyl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]pentanoic acid
CID 124510723
1-Cyclopropyl-5-(2,3-dimethylpyrrolidine-1-carbonyl)-6-(2-methylpyrazol-3-yl)piperidin-2-one
CID 126800449
1-cyclopropyl-N-(cyclopropylmethyl)-N-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxamide
CID 126814287
3,3-dimethyl-5-[(3S)-3-(1-methylpyrazol-3-yl)piperidin-1-yl]pentanoic acid
CID 164638209
(2S,3S)-N-(2,2-difluoro-3-hydroxypropyl)-1-methyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxamide
CID 137875839
(2S,3S)-N-(2,2-difluoro-3-hydroxypropyl)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxamide
CID 137875840
(5S,6S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-1-methyl-6-(2-methylpyrazol-3-yl)piperidin-2-one
CID 137881708
(5S,6S)-5-(3,3-difluoropyrrolidine-1-carbonyl)-1-ethyl-6-(2-methylpyrazol-3-yl)piperidin-2-one
CID 137881709

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid (CID 122155896) is (2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid is CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1ccnn1C.
What is the InChIKey of (2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid?
The InChIKey is TXJDAAXTYICVPI-KWQFWETISA-N. The full InChI is InChI=1S/C12H17N3O3/c1-3-15-10(16)5-4-8(12(17)18)11(15)9-6-7-13-14(9)2/h6-8,11H,3-5H2,1-2H3,(H,17,18)/t8-,11-/m0/s1.
What are the key properties of (2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid?
(2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-ethyl-2-(2-methylpyrazol-3-yl)-6-oxopiperidine-3-carboxylic acid is sourced from PubChem (CID 122155896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).