(2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid

C14H20N4O4 — CID 119243781

IUPAC(2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C1CCC(=O)N(C)C1c1cnn(C)c1)C(=O)O
InChIInChI=1S/C14H20N4O4/c1-8(14(21)22)16-13(20)10-4-5-11(19)18(3)12(10)9-6-15-17(2)7-9/h6-8,10,12H,4-5H2,1-3H3,(H,16,20)(H,21,22)/t8-,10?,12?/m1/s1
InChIKeyBEYAJLFTSFPTEP-DUACVJHASA-N
MW308.34 g/mol
LogP-0.08
Rot. Bonds4

About (2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid

(2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid (PubChem CID 119243781) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is (2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
PubChem CID119243781
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name(2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid
SMILESC[C@@H](NC(=O)C1CCC(=O)N(C)C1c1cnn(C)c1)C(=O)O
InChIInChI=1S/C14H20N4O4/c1-8(14(21)22)16-13(20)10-4-5-11(19)18(3)12(10)9-6-15-17(2)7-9/h6-8,10,12H,4-5H2,1-3H3,(H,16,20)(H,21,22)/t8-,10?,12?/m1/s1
InChIKeyBEYAJLFTSFPTEP-DUACVJHASA-N
XLogP-0.08
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid (CID 119243781) is (2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid is C[C@@H](NC(=O)C1CCC(=O)N(C)C1c1cnn(C)c1)C(=O)O.
What is the InChIKey of (2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is BEYAJLFTSFPTEP-DUACVJHASA-N. The full InChI is InChI=1S/C14H20N4O4/c1-8(14(21)22)16-13(20)10-4-5-11(19)18(3)12(10)9-6-15-17(2)7-9/h6-8,10,12H,4-5H2,1-3H3,(H,16,20)(H,21,22)/t8-,10?,12?/m1/s1.
What are the key properties of (2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid?
(2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 308.34 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-methyl-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119243781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).