tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate

C16H22F3NO5 — CID 171885432

IUPACtert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO5/c1-15(2,3)25-14(23)20-9-8-12(21)13(22)10-4-6-11(7-5-10)24-16(17,18)19/h4-7,12-13,21-22H,8-9H2,1-3H3,(H,20,23)
InChIKeyOUDZWHDVZMTTRM-UHFFFAOYSA-N
MW365.35 g/mol
LogP2.89
Rot. Bonds6

About tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate

tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate (PubChem CID 171885432) has the molecular formula C16H22F3NO5 and a molecular weight of 365.35 g/mol. Its IUPAC name is tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
PubChem CID171885432
Molecular FormulaC16H22F3NO5
Molecular Weight365.35 g/mol
Exact Mass365.15
IUPAC Nametert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO5/c1-15(2,3)25-14(23)20-9-8-12(21)13(22)10-4-6-11(7-5-10)24-16(17,18)19/h4-7,12-13,21-22H,8-9H2,1-3H3,(H,20,23)
InChIKeyOUDZWHDVZMTTRM-UHFFFAOYSA-N
XLogP2.89
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.35
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885986
4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-(trifluoromethyl)benzoic acid
CID 171885782
tert-butyl N-[4-(4-ethynylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884393
tert-butyl N-[4-[4-fluoro-3-(hydroxymethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171884743
tert-butyl N-[4-[3-fluoro-4-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885371
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-[4-(3,5-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884388
tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate
CID 46413620
ethyl 2-[4-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]phenyl]-2-oxoacetate
CID 171885794

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate?
The IUPAC name of tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate (CID 171885432) is tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate?
The canonical SMILES for tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate?
The InChIKey is OUDZWHDVZMTTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO5/c1-15(2,3)25-14(23)20-9-8-12(21)13(22)10-4-6-11(7-5-10)24-16(17,18)19/h4-7,12-13,21-22H,8-9H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate?
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate has a molecular weight of 365.35 g/mol, XLogP of 2.89, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate is sourced from PubChem (CID 171885432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).