4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid

C17H22F3NO6 — CID 171885782

IUPAC4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO6/c1-16(2,3)27-15(26)21-7-6-12(22)13(23)9-4-5-10(14(24)25)11(8-9)17(18,19)20/h4-5,8,12-13,22-23H,6-7H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyJSOYAGRLNZZZSV-UHFFFAOYSA-N
MW393.36 g/mol
LogP2.71
Rot. Bonds6

About 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid

4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid (PubChem CID 171885782) has the molecular formula C17H22F3NO6 and a molecular weight of 393.36 g/mol. Its IUPAC name is 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid
PubChem CID171885782
Molecular FormulaC17H22F3NO6
Molecular Weight393.36 g/mol
Exact Mass393.14
IUPAC Name4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(C(=O)O)c(C(F)(F)F)c1
InChIInChI=1S/C17H22F3NO6/c1-16(2,3)27-15(26)21-7-6-12(22)13(23)9-4-5-10(14(24)25)11(8-9)17(18,19)20/h4-5,8,12-13,22-23H,6-7H2,1-3H3,(H,21,26)(H,24,25)
InChIKeyJSOYAGRLNZZZSV-UHFFFAOYSA-N
XLogP2.71
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885986
tert-butyl N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885371
4-[1,2-dihydroxy-4-(phenylmethoxycarbonylamino)butyl]-2-(trifluoromethyl)benzoic acid
CID 171889366
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
tert-butyl N-[4-(4-acetyl-3-chlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885168
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
CID 171885390
tert-butyl N-[3,4-dihydroxy-4-(4-propan-2-ylphenyl)butyl]carbamate
CID 171884677
tert-butyl N-[3,4-dihydroxy-4-(4-hydroxyphenyl)butyl]carbamate
CID 171884279
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
tert-butyl N-[2,3-dihydroxy-3-[3-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 170832625
tert-butyl N-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388

Frequently Asked Questions

What is the IUPAC name of 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid (CID 171885782) is 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid is CC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(C(=O)O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid?
The InChIKey is JSOYAGRLNZZZSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO6/c1-16(2,3)27-15(26)21-7-6-12(22)13(23)9-4-5-10(14(24)25)11(8-9)17(18,19)20/h4-5,8,12-13,22-23H,6-7H2,1-3H3,(H,21,26)(H,24,25).
What are the key properties of 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid?
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid has a molecular weight of 393.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 171885782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).