3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid

C12H19F3N2O4 — CID 83101731

IUPAC3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid
SMILESCC(C)NC(=O)C1COCCN1CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-7(2)16-10(18)9-6-21-4-3-17(9)5-8(11(19)20)12(13,14)15/h7-9H,3-6H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyBKFNTZNLXBXMQQ-UHFFFAOYSA-N
MW312.29 g/mol
LogP0.47
Rot. Bonds5

About 3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid

3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid (PubChem CID 83101731) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid
PubChem CID83101731
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid
SMILESCC(C)NC(=O)C1COCCN1CC(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-7(2)16-10(18)9-6-21-4-3-17(9)5-8(11(19)20)12(13,14)15/h7-9H,3-6H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyBKFNTZNLXBXMQQ-UHFFFAOYSA-N
XLogP0.47
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid (CID 83101731) is 3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid is CC(C)NC(=O)C1COCCN1CC(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid?
The InChIKey is BKFNTZNLXBXMQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-7(2)16-10(18)9-6-21-4-3-17(9)5-8(11(19)20)12(13,14)15/h7-9H,3-6H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid?
3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid has a molecular weight of 312.29 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[[3-(propan-2-ylcarbamoyl)morpholin-4-yl]methyl]propanoic acid is sourced from PubChem (CID 83101731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).