3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid

C12H13F3N2O4 — CID 131617499

IUPAC3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-11(2,3)21-10(20)16-6-4-5-7(12(13,14)15)17-8(6)9(18)19/h4-5H,1-3H3,(H,16,20)(H,18,19)
InChIKeyOUZISKLGSANZAN-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.15
Rot. Bonds2

About 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 131617499) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID131617499
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)nc1C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-11(2,3)21-10(20)16-6-4-5-7(12(13,14)15)17-8(6)9(18)19/h4-5H,1-3H3,(H,16,20)(H,18,19)
InChIKeyOUZISKLGSANZAN-UHFFFAOYSA-N
XLogP3.15
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[6-chloro-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130453693
2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)thieno[2,3-b]pyridine-3-carboxylic acid
CID 46941677
tert-butyl N-[5-(trifluoromethyl)-1H-pyrazol-4-yl]carbamate
CID 163333240
3-fluoro-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 165144923
tert-butyl N-(6-bromo-2-methyl-3-pyridinyl)carbamate
CID 75487739
tert-butyl N-(6-amino-2-methyl-3-pyridinyl)carbamate
CID 82342800
tert-butyl N-(6-chloro-2-iodo-3-pyridinyl)carbamate
CID 90341107
3-bromo-2-fluoro-6-[(2-methylpropan-2-yl)oxycarbonylamino]benzoic acid
CID 130755266
5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxylic acid
CID 58182201
2-methoxycarbonyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenylpyridine-3-carboxylic acid
CID 174848099
4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoic acid
CID 60844887
methyl 6-(2-fluoropropan-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 176943347

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid (CID 131617499) is 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid is CC(C)(C)OC(=O)Nc1ccc(C(F)(F)F)nc1C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is OUZISKLGSANZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-11(2,3)21-10(20)16-6-4-5-7(12(13,14)15)17-8(6)9(18)19/h4-5H,1-3H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 306.24 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 131617499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).