3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

C20H32N4O4 — CID 72849332

IUPAC3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCc1[nH]nc(CCC(=O)N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)c1C
InChIInChI=1S/C20H32N4O4/c1-14-15(2)21-22-17(14)4-5-19(25)24-8-7-18(23-9-11-28-12-10-23)16(13-24)3-6-20(26)27/h16,18H,3-13H2,1-2H3,(H,21,22)(H,26,27)/t16-,18+/m1/s1
InChIKeyLHZJZZIJRTWPRT-AEFFLSMTSA-N
MW392.50 g/mol
LogP1.37
Rot. Bonds7

About 3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (PubChem CID 72849332) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
PubChem CID72849332
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCc1[nH]nc(CCC(=O)N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)c1C
InChIInChI=1S/C20H32N4O4/c1-14-15(2)21-22-17(14)4-5-19(25)24-8-7-18(23-9-11-28-12-10-23)16(13-24)3-6-20(26)27/h16,18H,3-13H2,1-2H3,(H,21,22)(H,26,27)/t16-,18+/m1/s1
InChIKeyLHZJZZIJRTWPRT-AEFFLSMTSA-N
XLogP1.37
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (CID 72849332) is 3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is Cc1[nH]nc(CCC(=O)N2CC[C@H](N3CCOCC3)[C@H](CCC(=O)O)C2)c1C.
What is the InChIKey of 3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The InChIKey is LHZJZZIJRTWPRT-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-14-15(2)21-22-17(14)4-5-19(25)24-8-7-18(23-9-11-28-12-10-23)16(13-24)3-6-20(26)27/h16,18H,3-13H2,1-2H3,(H,21,22)(H,26,27)/t16-,18+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid has a molecular weight of 392.50 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[3-(4,5-dimethyl-1H-pyrazol-3-yl)propanoyl]-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 72849332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).