2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

C12H19F3N2O4 — CID 102865394

IUPAC2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)N(CCCO)C1CCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-11(9(19)20,12(13,14)15)16-10(21)17(6-3-7-18)8-4-2-5-8/h8,18H,2-7H2,1H3,(H,16,21)(H,19,20)
InChIKeyAWGMMAVQJYFRHN-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.34
Rot. Bonds6

About 2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 102865394) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID102865394
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)N(CCCO)C1CCC1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C12H19F3N2O4/c1-11(9(19)20,12(13,14)15)16-10(21)17(6-3-7-18)8-4-2-5-8/h8,18H,2-7H2,1H3,(H,16,21)(H,19,20)
InChIKeyAWGMMAVQJYFRHN-UHFFFAOYSA-N
XLogP1.34
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid with MolForge

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Related Compounds

4-Hydroxy-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55009663
2-Methyl-2-[[propan-2-yl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55009712
4-Hydroxy-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]butanoic acid
CID 55010002
2-Methyl-2-[[propyl(2,2,2-trifluoroethyl)carbamoyl]amino]propanoic acid
CID 55010050
2-[Ethyl(3,3,3-trifluoropropylcarbamoyl)amino]-2-methylpropanoic acid
CID 55175338
2-Methyl-2-[3-(2,2,2-trifluoroethoxy)propylcarbamoylamino]propanoic acid
CID 61491449
3,3,3-Trifluoro-2-[[2-methoxyethyl(2-methylpropyl)carbamoyl]amino]-2-methylpropanoic acid
CID 79788587
3,3,3-Trifluoro-2-[[2-hydroxyethyl(pentan-3-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 79788594
2-[[Cyclopentyl(2-hydroxyethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788595
3,3,3-Trifluoro-2-methyl-2-[[pentyl(propan-2-yl)carbamoyl]amino]propanoic acid
CID 79788596
2-[[(2-Ethoxy-2-oxoethyl)-ethylcarbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788597
2-[[Butan-2-yl(2-methoxyethyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79788598

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 102865394) is 2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)N(CCCO)C1CCC1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is AWGMMAVQJYFRHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-11(9(19)20,12(13,14)15)16-10(21)17(6-3-7-18)8-4-2-5-8/h8,18H,2-7H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 312.29 g/mol, XLogP of 1.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclobutyl(3-hydroxypropyl)carbamoyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 102865394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).