3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid

C16H20F3NO6 — CID 170833058

IUPAC3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO6/c1-15(2,3)26-14(25)20-7-11(21)12(22)8-4-9(13(23)24)6-10(5-8)16(17,18)19/h4-6,11-12,21-22H,7H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyCTHYMBGBCIJLDM-UHFFFAOYSA-N
MW379.33 g/mol
LogP2.32
Rot. Bonds5

About 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid

3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 170833058) has the molecular formula C16H20F3NO6 and a molecular weight of 379.33 g/mol. Its IUPAC name is 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid
PubChem CID170833058
Molecular FormulaC16H20F3NO6
Molecular Weight379.33 g/mol
Exact Mass379.12
IUPAC Name3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cc(C(=O)O)cc(C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO6/c1-15(2,3)26-14(25)20-7-11(21)12(22)8-4-9(13(23)24)6-10(5-8)16(17,18)19/h4-6,11-12,21-22H,7H2,1-3H3,(H,20,25)(H,23,24)
InChIKeyCTHYMBGBCIJLDM-UHFFFAOYSA-N
XLogP2.32
TPSA116.09 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-[3-cyano-5-(trifluoromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 170833023
tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate
CID 170832983
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
tert-butyl N-[2,3-dihydroxy-3-[3-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 170832625
methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
tert-butyl N-[3-(3,4-dimethylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831663
tert-butyl N-[3-(3-fluoro-4-methylphenyl)-2,3-dihydroxypropyl]carbamate
CID 170831658
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-4-methylbenzoic acid
CID 170832420
2-bromo-5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoic acid
CID 170833249
tert-butyl N-[3-(4-chlorophenyl)-2,3-dihydroxypropyl]carbamate
CID 170831537
tert-butyl N-[3-(3,4-difluoro-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832462
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552

Frequently Asked Questions

What is the IUPAC name of 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid (CID 170833058) is 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid is CC(C)(C)OC(=O)NCC(O)C(O)c1cc(C(=O)O)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is CTHYMBGBCIJLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO6/c1-15(2,3)26-14(25)20-7-11(21)12(22)8-4-9(13(23)24)6-10(5-8)16(17,18)19/h4-6,11-12,21-22H,7H2,1-3H3,(H,20,25)(H,23,24).
What are the key properties of 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid?
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 379.33 g/mol, XLogP of 2.32, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170833058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).