3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid

C19H30N4O4 — CID 72904151

IUPAC3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid
SMILESCC(C)n1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)cn1
InChIInChI=1S/C19H30N4O4/c1-14(2)23-13-16(11-20-23)19(26)22-6-5-17(21-7-9-27-10-8-21)15(12-22)3-4-18(24)25/h11,13-15,17H,3-10,12H2,1-2H3,(H,24,25)/t15-,17+/m1/s1
InChIKeyGXPKLNZLSADMLX-WBVHZDCISA-N
MW378.47 g/mol
LogP1.49
Rot. Bonds6

About 3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid

3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid (PubChem CID 72904151) has the molecular formula C19H30N4O4 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid
PubChem CID72904151
Molecular FormulaC19H30N4O4
Molecular Weight378.47 g/mol
Exact Mass378.23
IUPAC Name3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid
SMILESCC(C)n1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)cn1
InChIInChI=1S/C19H30N4O4/c1-14(2)23-13-16(11-20-23)19(26)22-6-5-17(21-7-9-27-10-8-21)15(12-22)3-4-18(24)25/h11,13-15,17H,3-10,12H2,1-2H3,(H,24,25)/t15-,17+/m1/s1
InChIKeyGXPKLNZLSADMLX-WBVHZDCISA-N
XLogP1.49
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid (CID 72904151) is 3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid is CC(C)n1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)cn1.
What is the InChIKey of 3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid?
The InChIKey is GXPKLNZLSADMLX-WBVHZDCISA-N. The full InChI is InChI=1S/C19H30N4O4/c1-14(2)23-13-16(11-20-23)19(26)22-6-5-17(21-7-9-27-10-8-21)15(12-22)3-4-18(24)25/h11,13-15,17H,3-10,12H2,1-2H3,(H,24,25)/t15-,17+/m1/s1.
What are the key properties of 3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid?
3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid has a molecular weight of 378.47 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-4-morpholin-4-yl-1-(1-propan-2-ylpyrazole-4-carbonyl)piperidin-3-yl]propanoic acid is sourced from PubChem (CID 72904151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).