tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate

C15H18F3NO3 — CID 140946098

IUPACtert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](C)(c1ccccc1F)C(F)(F)C=O
InChIInChI=1S/C15H18F3NO3/c1-13(2,3)22-12(21)19-14(4,15(17,18)9-20)10-7-5-6-8-11(10)16/h5-9H,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeyLQIGJFYVKJPUHG-CQSZACIVSA-N
MW317.31 g/mol
LogP3.40
Rot. Bonds4

About tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate

tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate (PubChem CID 140946098) has the molecular formula C15H18F3NO3 and a molecular weight of 317.31 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
PubChem CID140946098
Molecular FormulaC15H18F3NO3
Molecular Weight317.31 g/mol
Exact Mass317.12
IUPAC Nametert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@](C)(c1ccccc1F)C(F)(F)C=O
InChIInChI=1S/C15H18F3NO3/c1-13(2,3)22-12(21)19-14(4,15(17,18)9-20)10-7-5-6-8-11(10)16/h5-9H,1-4H3,(H,19,21)/t14-/m1/s1
InChIKeyLQIGJFYVKJPUHG-CQSZACIVSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126734031
tert-butyl N-[(2S)-5-cyano-5-ethylsulfonyl-6-fluoro-2-(2-fluorophenyl)hexan-2-yl]carbamate
CID 162462200
ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126693356
tert-butyl N-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate
CID 126733632
2-fluoro-2-(2-fluorophenyl)propanal
CID 105434360
cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 123263747
tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate
CID 126733567
tert-butyl N-[2-[(2-fluorophenyl)methyl]-2-methyl-3-oxopropyl]carbamate
CID 84730984
tert-butyl N-[1-(2,5-difluorophenyl)-2-fluoro-3-oxopropan-2-yl]carbamate
CID 123851899
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
N-[(2R,3R)-3-fluoro-2-(2-fluorophenyl)-3-methyl-4-oxobutan-2-yl]-2-methylpropane-2-sulfinamide
CID 90302994
tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylpentan-2-yl]carbamate
CID 126733566

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate (CID 140946098) is tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@](C)(c1ccccc1F)C(F)(F)C=O.
What is the InChIKey of tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
The InChIKey is LQIGJFYVKJPUHG-CQSZACIVSA-N. The full InChI is InChI=1S/C15H18F3NO3/c1-13(2,3)22-12(21)19-14(4,15(17,18)9-20)10-7-5-6-8-11(10)16/h5-9H,1-4H3,(H,19,21)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate?
tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate has a molecular weight of 317.31 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 140946098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).