(2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid

C14H21N3O3 — CID 122116955

IUPAC(2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C)c1ccnn1C
InChIInChI=1S/C14H21N3O3/c1-9(12-6-7-15-16(12)3)13(18)17-8-4-5-11(10(17)2)14(19)20/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,20)/t9?,10-,11-/m0/s1
InChIKeyROYDGWJIUHRUIP-DVRYWGNFSA-N
MW279.34 g/mol
LogP1.24
Rot. Bonds3

About (2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid

(2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid (PubChem CID 122116955) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid
PubChem CID122116955
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name(2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid
SMILESCC(C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C)c1ccnn1C
InChIInChI=1S/C14H21N3O3/c1-9(12-6-7-15-16(12)3)13(18)17-8-4-5-11(10(17)2)14(19)20/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,20)/t9?,10-,11-/m0/s1
InChIKeyROYDGWJIUHRUIP-DVRYWGNFSA-N
XLogP1.24
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-methyl-1-(2-thiophen-3-ylpropanoyl)piperidine-3-carboxylic acid
CID 122115966
3-[1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidin-2-yl]propanoic acid
CID 122111368
2-(2-methylpyrazol-3-yl)cycloheptane-1-carboxylic acid
CID 81020533
(2S,3S)-2-methyl-1-(2-methylbutanoyl)piperidine-3-carboxylic acid
CID 122115222
(2R,3R)-1-(2-hydroxybenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116461
(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
(2S,3S)-1-(2,3-dimethylpentanoyl)-2-methylpiperidine-3-carboxylic acid
CID 122116802
(2S,3S)-2-methyl-1-(5-propan-2-yl-1,2-oxazole-3-carbonyl)piperidine-3-carboxylic acid
CID 122116627
(2R,3R)-1-(diphenylcarbamoyl)-2-methylpiperidine-3-carboxylic acid
CID 122105021
1-[1-(2-methylpyrazol-3-yl)ethyl]piperidine-4-carboxylic acid
CID 106758916
(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-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid (CID 122116955) is (2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid is CC(C(=O)N1CCC[C@H](C(=O)O)[C@@H]1C)c1ccnn1C.
What is the InChIKey of (2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is ROYDGWJIUHRUIP-DVRYWGNFSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-9(12-6-7-15-16(12)3)13(18)17-8-4-5-11(10(17)2)14(19)20/h6-7,9-11H,4-5,8H2,1-3H3,(H,19,20)/t9?,10-,11-/m0/s1.
What are the key properties of (2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid?
(2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-methyl-1-[2-(2-methylpyrazol-3-yl)propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122116955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).