tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate

C16H21F2NO4 — CID 104855076

IUPACtert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate
SMILESCC(CC(=O)c1cccc(OC(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21F2NO4/c1-10(19-15(21)23-16(2,3)4)8-13(20)11-6-5-7-12(9-11)22-14(17)18/h5-7,9-10,14H,8H2,1-4H3,(H,19,21)
InChIKeyHWAZQGGYGPLTDV-UHFFFAOYSA-N
MW329.34 g/mol
LogP3.77
Rot. Bonds6

About tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate (PubChem CID 104855076) has the molecular formula C16H21F2NO4 and a molecular weight of 329.34 g/mol. Its IUPAC name is tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate
PubChem CID104855076
Molecular FormulaC16H21F2NO4
Molecular Weight329.34 g/mol
Exact Mass329.14
IUPAC Nametert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate
SMILESCC(CC(=O)c1cccc(OC(F)F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H21F2NO4/c1-10(19-15(21)23-16(2,3)4)8-13(20)11-6-5-7-12(9-11)22-14(17)18/h5-7,9-10,14H,8H2,1-4H3,(H,19,21)
InChIKeyHWAZQGGYGPLTDV-UHFFFAOYSA-N
XLogP3.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.34
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-1-[3-(difluoromethoxy)phenyl]butan-1-one
CID 81463565
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
tert-butyl N-[1-[3-(difluoromethoxy)phenyl]-2-hydroxyethyl]carbamate
CID 175207893
tert-butyl N-[4-[4-(2-methylpropyl)phenyl]-4-oxobutan-2-yl]carbamate
CID 104855091
3-(difluoromethoxy)-N-propan-2-ylbenzamide
CID 60634617
4-(3-methylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 103819638
N-(1-cyanopropan-2-yl)-3-(difluoromethoxy)benzamide
CID 55032759
tert-butyl N-[(2R)-1-phenoxypropan-2-yl]carbamate
CID 10586857
1-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-one
CID 59682159
tert-butyl N-[(2S)-5-(3,4-difluorophenyl)-5-oxopentan-2-yl]carbamate
CID 146634225
tert-butyl N-[1-(3-fluorophenyl)-5-methoxy-1-oxopentan-3-yl]carbamate
CID 104855146
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-4-phenylbutanoic acid
CID 71508404

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate (CID 104855076) is tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate is CC(CC(=O)c1cccc(OC(F)F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate?
The InChIKey is HWAZQGGYGPLTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO4/c1-10(19-15(21)23-16(2,3)4)8-13(20)11-6-5-7-12(9-11)22-14(17)18/h5-7,9-10,14H,8H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate has a molecular weight of 329.34 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-(difluoromethoxy)phenyl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 104855076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).