tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate

C16H20F3NO5 — CID 170832983

IUPACtert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO5/c1-15(2,3)25-14(24)20-8-11(21)12(22)9-5-4-6-10(7-9)13(23)16(17,18)19/h4-7,11-12,21-22H,8H2,1-3H3,(H,20,24)
InChIKeySDUFZWACUAFNPM-UHFFFAOYSA-N
MW363.33 g/mol
LogP2.35
Rot. Bonds5

About tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate

tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate (PubChem CID 170832983) has the molecular formula C16H20F3NO5 and a molecular weight of 363.33 g/mol. Its IUPAC name is tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate
PubChem CID170832983
Molecular FormulaC16H20F3NO5
Molecular Weight363.33 g/mol
Exact Mass363.13
IUPAC Nametert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(O)C(O)c1cccc(C(=O)C(F)(F)F)c1
InChIInChI=1S/C16H20F3NO5/c1-15(2,3)25-14(24)20-8-11(21)12(22)9-5-4-6-10(7-9)13(23)16(17,18)19/h4-7,11-12,21-22H,8H2,1-3H3,(H,20,24)
InChIKeySDUFZWACUAFNPM-UHFFFAOYSA-N
XLogP2.35
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.33
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]benzoate
CID 170832403
tert-butyl N-[2,3-dihydroxy-3-(3-hydroxyphenyl)propyl]carbamate
CID 170831552
tert-butyl N-[4-(3-acetylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884764
3-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-5-(trifluoromethyl)benzoic acid
CID 170833058
tert-butyl N-[2,3-dihydroxy-3-(3-sulfamoylphenyl)propyl]carbamate
CID 170832544
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
tert-butyl N-[2,3-dihydroxy-3-[3-methyl-4-(trifluoromethyl)phenyl]propyl]carbamate
CID 170832625
tert-butyl N-[2,3-dihydroxy-3-[2-(trifluoromethyl)pyrimidin-5-yl]propyl]carbamate
CID 170832479
tert-butyl N-[2,3-dihydroxy-3-(9-oxofluoren-2-yl)propyl]carbamate
CID 170833141
tert-butyl N-[2,3-dihydroxy-3-[3-(pyrrolidin-1-ylmethyl)phenyl]propyl]carbamate
CID 170832938
tert-butyl N-[2,3-dihydroxy-3-(3-morpholin-4-ylphenyl)propyl]carbamate
CID 170832952

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate (CID 170832983) is tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCC(O)C(O)c1cccc(C(=O)C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate?
The InChIKey is SDUFZWACUAFNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3NO5/c1-15(2,3)25-14(24)20-8-11(21)12(22)9-5-4-6-10(7-9)13(23)16(17,18)19/h4-7,11-12,21-22H,8H2,1-3H3,(H,20,24).
What are the key properties of tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate?
tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate has a molecular weight of 363.33 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2,3-dihydroxy-3-[3-(2,2,2-trifluoroacetyl)phenyl]propyl]carbamate is sourced from PubChem (CID 170832983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).