ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate

C17H22F3NO4 — CID 166073220

IUPACethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate
SMILESCCOC(=O)C(F)(F)c1cccc([C@@H](C)NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C17H22F3NO4/c1-6-24-14(22)17(19,20)12-9-7-8-11(13(12)18)10(2)21-15(23)25-16(3,4)5/h7-10H,6H2,1-5H3,(H,21,23)/t10-/m1/s1
InChIKeyHGMURJLVYQWYCP-SNVBAGLBSA-N
MW361.36 g/mol
LogP4.07
Rot. Bonds5

About ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate

ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate (PubChem CID 166073220) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate
PubChem CID166073220
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Nameethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate
SMILESCCOC(=O)C(F)(F)c1cccc([C@@H](C)NC(=O)OC(C)(C)C)c1F
InChIInChI=1S/C17H22F3NO4/c1-6-24-14(22)17(19,20)12-9-7-8-11(13(12)18)10(2)21-15(23)25-16(3,4)5/h7-10H,6H2,1-5H3,(H,21,23)/t10-/m1/s1
InChIKeyHGMURJLVYQWYCP-SNVBAGLBSA-N
XLogP4.07
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate with MolForge

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Related Compounds

2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetic acid
CID 174191659
ethyl 2-[3-(aminomethyl)-2-fluorophenyl]-2,2-difluoroacetate
CID 166073143
tert-butyl N-[(1R)-1-naphthalen-1-ylethyl]carbamate
CID 25171739
tert-butyl N-[(1R)-1-(4-bromo-3-fluoro-2-methylphenyl)ethyl]carbamate
CID 118337483
[(1R)-1-[3-(1,1-difluoro-2-oxohexyl)-2-fluorophenyl]ethyl]carbamic acid
CID 174191167
diethyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]-naphthalen-1-ylmethyl]propanedioate
CID 11611380
tert-butyl N-[1-(2-methoxyphenyl)ethyl]carbamate
CID 53432543
ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126693356
diethyl 2-[(R)-(2-chlorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
CID 134849780
(R)-N-[(1R)-1-[3-(1,1-difluoro-2-hydroxyethyl)-2-fluorophenyl]ethyl]-2-methylpropane-2-sulfinamide;ethyl 2-[3-[N-[(R)-tert-butylsulfinyl]-C-methylcarbonimidoyl]-2-fluorophenyl]-2,2-difluoroacetate
CID 158569969
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[1-(3-fluorophenyl)ethyl]carbamate
CID 63787966

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate?
The IUPAC name of ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate (CID 166073220) is ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate?
The canonical SMILES for ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate is CCOC(=O)C(F)(F)c1cccc([C@@H](C)NC(=O)OC(C)(C)C)c1F.
What is the InChIKey of ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate?
The InChIKey is HGMURJLVYQWYCP-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H22F3NO4/c1-6-24-14(22)17(19,20)12-9-7-8-11(13(12)18)10(2)21-15(23)25-16(3,4)5/h7-10H,6H2,1-5H3,(H,21,23)/t10-/m1/s1.
What are the key properties of ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate?
ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate has a molecular weight of 361.36 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate is sourced from PubChem (CID 166073220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).