2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C11H14F3N3O4 — CID 106374987

IUPAC2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1nc(CNC(=O)N(CC(=O)O)CC(F)(F)F)oc1C
InChIInChI=1S/C11H14F3N3O4/c1-6-7(2)21-8(16-6)3-15-10(20)17(4-9(18)19)5-11(12,13)14/h3-5H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyNCHJJQCQHKWMGF-UHFFFAOYSA-N
MW309.24 g/mol
LogP1.45
Rot. Bonds5

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 106374987) has the molecular formula C11H14F3N3O4 and a molecular weight of 309.24 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID106374987
Molecular FormulaC11H14F3N3O4
Molecular Weight309.24 g/mol
Exact Mass309.09
IUPAC Name2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCc1nc(CNC(=O)N(CC(=O)O)CC(F)(F)F)oc1C
InChIInChI=1S/C11H14F3N3O4/c1-6-7(2)21-8(16-6)3-15-10(20)17(4-9(18)19)5-11(12,13)14/h3-5H2,1-2H3,(H,15,20)(H,18,19)
InChIKeyNCHJJQCQHKWMGF-UHFFFAOYSA-N
XLogP1.45
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.24
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid with MolForge

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Related Compounds

1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-3-propylurea
CID 47360467
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-3-(2,2,2-trifluoroethyl)urea
CID 47360646
1-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-methoxypropyl)urea
CID 47361631
(3S)-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 97328936
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 60972922
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226435
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 63827520
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 75435572
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methyl-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79258690
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79789414
1-[5-(fluoromethyl)-4-methyl-1,3-oxazol-2-yl]-N-methylmethanamine
CID 84763992
[5-(Difluoromethyl)-4-methyl-1,3-oxazol-2-yl]methanamine
CID 84764442

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 106374987) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is Cc1nc(CNC(=O)N(CC(=O)O)CC(F)(F)F)oc1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is NCHJJQCQHKWMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O4/c1-6-7(2)21-8(16-6)3-15-10(20)17(4-9(18)19)5-11(12,13)14/h3-5H2,1-2H3,(H,15,20)(H,18,19).
What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 309.24 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methylcarbamoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 106374987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).