(2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid

C13H20N4O3 — CID 169025295

IUPAC(2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid
SMILESCN[C@@H](CC1CCN(C(=O)c2cn[nH]c2)CC1)C(=O)O
InChIInChI=1S/C13H20N4O3/c1-14-11(13(19)20)6-9-2-4-17(5-3-9)12(18)10-7-15-16-8-10/h7-9,11,14H,2-6H2,1H3,(H,15,16)(H,19,20)/t11-/m0/s1
InChIKeyWDEIPXJWDZTWHW-NSHDSACASA-N
MW280.33 g/mol
LogP0.32
Rot. Bonds5

About (2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid

(2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid (PubChem CID 169025295) has the molecular formula C13H20N4O3 and a molecular weight of 280.33 g/mol. Its IUPAC name is (2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid
PubChem CID169025295
Molecular FormulaC13H20N4O3
Molecular Weight280.33 g/mol
Exact Mass280.15
IUPAC Name(2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid
SMILESCN[C@@H](CC1CCN(C(=O)c2cn[nH]c2)CC1)C(=O)O
InChIInChI=1S/C13H20N4O3/c1-14-11(13(19)20)6-9-2-4-17(5-3-9)12(18)10-7-15-16-8-10/h7-9,11,14H,2-6H2,1H3,(H,15,16)(H,19,20)/t11-/m0/s1
InChIKeyWDEIPXJWDZTWHW-NSHDSACASA-N
XLogP0.32
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid?
The IUPAC name of (2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid (CID 169025295) is (2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for (2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for (2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid is CN[C@@H](CC1CCN(C(=O)c2cn[nH]c2)CC1)C(=O)O.
What is the InChIKey of (2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid?
The InChIKey is WDEIPXJWDZTWHW-NSHDSACASA-N. The full InChI is InChI=1S/C13H20N4O3/c1-14-11(13(19)20)6-9-2-4-17(5-3-9)12(18)10-7-15-16-8-10/h7-9,11,14H,2-6H2,1H3,(H,15,16)(H,19,20)/t11-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid?
(2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid has a molecular weight of 280.33 g/mol, XLogP of 0.32, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-3-[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 169025295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).