3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

C20H32N4O3 — CID 72918609

IUPAC3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCCCc1cnc(C)nc1N1CC[C@H](N2CCOCC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C20H32N4O3/c1-3-4-16-13-21-15(2)22-20(16)24-8-7-18(23-9-11-27-12-10-23)17(14-24)5-6-19(25)26/h13,17-18H,3-12,14H2,1-2H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyDKBDZPCBXZFZLO-MSOLQXFVSA-N
MW376.50 g/mol
LogP2.13
Rot. Bonds7

About 3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid

3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (PubChem CID 72918609) has the molecular formula C20H32N4O3 and a molecular weight of 376.50 g/mol. Its IUPAC name is 3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
PubChem CID72918609
Molecular FormulaC20H32N4O3
Molecular Weight376.50 g/mol
Exact Mass376.25
IUPAC Name3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid
SMILESCCCc1cnc(C)nc1N1CC[C@H](N2CCOCC2)[C@H](CCC(=O)O)C1
InChIInChI=1S/C20H32N4O3/c1-3-4-16-13-21-15(2)22-20(16)24-8-7-18(23-9-11-27-12-10-23)17(14-24)5-6-19(25)26/h13,17-18H,3-12,14H2,1-2H3,(H,25,26)/t17-,18+/m1/s1
InChIKeyDKBDZPCBXZFZLO-MSOLQXFVSA-N
XLogP2.13
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid (CID 72918609) is 3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is CCCc1cnc(C)nc1N1CC[C@H](N2CCOCC2)[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
The InChIKey is DKBDZPCBXZFZLO-MSOLQXFVSA-N. The full InChI is InChI=1S/C20H32N4O3/c1-3-4-16-13-21-15(2)22-20(16)24-8-7-18(23-9-11-27-12-10-23)17(14-24)5-6-19(25)26/h13,17-18H,3-12,14H2,1-2H3,(H,25,26)/t17-,18+/m1/s1.
What are the key properties of 3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid?
3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid has a molecular weight of 376.50 g/mol, XLogP of 2.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-(2-methyl-5-propylpyrimidin-4-yl)-4-morpholin-4-ylpiperidin-3-yl]propanoic acid is sourced from PubChem (CID 72918609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).