tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate

C16H20F2N2O4 — CID 171885263

IUPACtert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(F)c(F)cc1C#N
InChIInChI=1S/C16H20F2N2O4/c1-16(2,3)24-15(23)20-5-4-13(21)14(22)10-7-12(18)11(17)6-9(10)8-19/h6-7,13-14,21-22H,4-5H2,1-3H3,(H,20,23)
InChIKeyVUWILFZBZRWRSA-UHFFFAOYSA-N
MW342.34 g/mol
LogP2.15
Rot. Bonds5

About tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate

tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate (PubChem CID 171885263) has the molecular formula C16H20F2N2O4 and a molecular weight of 342.34 g/mol. Its IUPAC name is tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
PubChem CID171885263
Molecular FormulaC16H20F2N2O4
Molecular Weight342.34 g/mol
Exact Mass342.14
IUPAC Nametert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(O)C(O)c1cc(F)c(F)cc1C#N
InChIInChI=1S/C16H20F2N2O4/c1-16(2,3)24-15(23)20-5-4-13(21)14(22)10-7-12(18)11(17)6-9(10)8-19/h6-7,13-14,21-22H,4-5H2,1-3H3,(H,20,23)
InChIKeyVUWILFZBZRWRSA-UHFFFAOYSA-N
XLogP2.15
TPSA102.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[4-(2-cyano-4-methylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884905
tert-butyl N-[4-(4-amino-2-cyanophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884824
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885751
tert-butyl N-[4-(2-cyano-4-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885483
tert-butyl N-[4-(5-cyano-1H-pyrazol-4-yl)-3,4-dihydroxybutyl]carbamate
CID 171884353
tert-butyl N-[4-(4-fluoro-3-hydroxyphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884447
2-amino-5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4-fluorobenzoic acid
CID 171885506
tert-butyl N-[4-(4-chloro-3,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171884667
tert-butyl N-[4-(4-fluoro-2,6-dimethylphenyl)-3,4-dihydroxybutyl]carbamate
CID 171884674
S-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl] ethanethioate
CID 171876306
tert-butyl N-[3-(2-cyano-5-methoxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 170832611
methyl 5-[1,2-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-2-fluorobenzoate
CID 171885390

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate (CID 171885263) is tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate is CC(C)(C)OC(=O)NCCC(O)C(O)c1cc(F)c(F)cc1C#N.
What is the InChIKey of tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
The InChIKey is VUWILFZBZRWRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O4/c1-16(2,3)24-15(23)20-5-4-13(21)14(22)10-7-12(18)11(17)6-9(10)8-19/h6-7,13-14,21-22H,4-5H2,1-3H3,(H,20,23).
What are the key properties of tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate?
tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate has a molecular weight of 342.34 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2-cyano-4,5-difluorophenyl)-3,4-dihydroxybutyl]carbamate is sourced from PubChem (CID 171885263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).