ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C17H23F2NO4 — CID 126693356

IUPACethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)[C@H](F)[C@](C)(NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C17H23F2NO4/c1-6-23-14(21)13(19)17(5,11-9-7-8-10-12(11)18)20-15(22)24-16(2,3)4/h7-10,13H,6H2,1-5H3,(H,20,22)/t13-,17+/m0/s1
InChIKeyJZNXCSCHWCEHCH-SUMWQHHRSA-N
MW343.37 g/mol
LogP3.47
Rot. Bonds5

About ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 126693356) has the molecular formula C17H23F2NO4 and a molecular weight of 343.37 g/mol. Its IUPAC name is ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Nameethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID126693356
Molecular FormulaC17H23F2NO4
Molecular Weight343.37 g/mol
Exact Mass343.16
IUPAC Nameethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCOC(=O)[C@H](F)[C@](C)(NC(=O)OC(C)(C)C)c1ccccc1F
InChIInChI=1S/C17H23F2NO4/c1-6-23-14(21)13(19)17(5,11-9-7-8-10-12(11)18)20-15(22)24-16(2,3)4/h7-10,13H,6H2,1-5H3,(H,20,22)/t13-,17+/m0/s1
InChIKeyJZNXCSCHWCEHCH-SUMWQHHRSA-N
XLogP3.47
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate with MolForge

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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-[(2R,3S)-5,5-dicyano-2-(2-fluorophenyl)-3-methoxyhexan-2-yl]carbamate
CID 126733632
tert-butyl N-[(2R)-3,3-difluoro-2-(2-fluorophenyl)-4-oxobutan-2-yl]carbamate
CID 140946098
tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylpentan-2-yl]carbamate
CID 126733566
tert-butyl N-[(2R)-5-cyano-2-(2-fluorophenyl)-3-methoxy-5-methylsulfonylhexan-2-yl]carbamate
CID 126733567
ethyl 2,2-difluoro-2-[2-fluoro-3-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenyl]acetate
CID 166073220
cyanomethyl-[3,3-difluoro-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 123263747
ethyl (2S,3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-(2-fluorophenyl)-2-(2,2,2-trifluoroethoxy)butanoate
CID 70815424
ethyl 3-(2-bromophenyl)-2-fluoro-3-hydroxybutanoate
CID 79366646
ethyl N-[2-(2-fluorophenyl)-2-methoxypropyl]carbamate
CID 71810594
methyl (2S)-2-(2-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 90119449
diethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2-nitro-1-phenylethyl)propanedioate
CID 11418836

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 126693356) is ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCOC(=O)[C@H](F)[C@](C)(NC(=O)OC(C)(C)C)c1ccccc1F.
What is the InChIKey of ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is JZNXCSCHWCEHCH-SUMWQHHRSA-N. The full InChI is InChI=1S/C17H23F2NO4/c1-6-23-14(21)13(19)17(5,11-9-7-8-10-12(11)18)20-15(22)24-16(2,3)4/h7-10,13H,6H2,1-5H3,(H,20,22)/t13-,17+/m0/s1.
What are the key properties of ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 343.37 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 126693356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).