3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid

C12H19F3N2O4 — CID 79789115

IUPAC3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(CC1CCOCC1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-11(9(18)19,12(13,14)15)16-10(20)17(2)7-8-3-5-21-6-4-8/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyZGYPTVCNBHYXRU-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.46
Rot. Bonds4

About 3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid

3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid (PubChem CID 79789115) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid
PubChem CID79789115
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid
SMILESCN(CC1CCOCC1)C(=O)NC(C)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-11(9(18)19,12(13,14)15)16-10(20)17(2)7-8-3-5-21-6-4-8/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyZGYPTVCNBHYXRU-UHFFFAOYSA-N
XLogP1.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[cyclopropylmethyl(methyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801582
2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]pentanoic acid
CID 63706063
2-cyclopropyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid
CID 63706066
2,2-dimethyl-4-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]-4-oxobutanoic acid
CID 65301944
2-[[[2-(cyclopropylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788605
2-[[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79801413
1-methyl-1-(oxan-4-ylmethyl)-3-propylurea
CID 110752121
3,3,3-trifluoro-2-methyl-2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]propanoic acid
CID 79801254
1-methyl-1-(oxan-4-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 91905230
2-methyl-2-[methyl(oxan-4-ylmethylcarbamoyl)amino]propanoic acid
CID 63707969
3-amino-N,2,2,3-tetramethyl-N-(oxan-4-ylmethyl)butanamide
CID 65267378
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid (CID 79789115) is 3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid is CN(CC1CCOCC1)C(=O)NC(C)(C(=O)O)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid?
The InChIKey is ZGYPTVCNBHYXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-11(9(18)19,12(13,14)15)16-10(20)17(2)7-8-3-5-21-6-4-8/h8H,3-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid?
3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid has a molecular weight of 312.29 g/mol, XLogP of 1.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methyl-2-[[methyl(oxan-4-ylmethyl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 79789115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).