ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate

C17H22F3NO6 — CID 163323871

IUPACethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO6/c1-5-25-14(23)13(22)12(21-15(24)27-16(2,3)4)10-6-8-11(9-7-10)26-17(18,19)20/h6-9,12-13,22H,5H2,1-4H3,(H,21,24)/t12-,13+/m1/s1
InChIKeyCFGKGFAOPTZICC-OLZOCXBDSA-N
MW393.36 g/mol
LogP3.08
Rot. Bonds6

About ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate

ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate (PubChem CID 163323871) has the molecular formula C17H22F3NO6 and a molecular weight of 393.36 g/mol. Its IUPAC name is ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate
PubChem CID163323871
Molecular FormulaC17H22F3NO6
Molecular Weight393.36 g/mol
Exact Mass393.14
IUPAC Nameethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate
SMILESCCOC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H22F3NO6/c1-5-25-14(23)13(22)12(21-15(24)27-16(2,3)4)10-6-8-11(9-7-10)26-17(18,19)20/h6-9,12-13,22H,5H2,1-4H3,(H,21,24)/t12-,13+/m1/s1
InChIKeyCFGKGFAOPTZICC-OLZOCXBDSA-N
XLogP3.08
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.36
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate with MolForge

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Related Compounds

ethyl (2R,3R)-3-(4-acetyloxyphenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245557
tert-butyl N-[2-oxo-1-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 131742365
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 101431703
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
tert-butyl N-[3,4-dihydroxy-4-[4-(trifluoromethoxy)phenyl]butyl]carbamate
CID 171885432
ethyl 3-hydroxy-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 62393974
2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethoxy)phenyl]butanoic acid
CID 156757817
ethyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxobutanoate
CID 46913460
ethyl 2-(prop-2-ynylamino)-2-[4-(trifluoromethoxy)phenyl]acetate
CID 62365998
tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate
CID 46413620
tert-butyl N-[(1R,2S)-1-phenyl-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]propyl]carbamate
CID 164861933
tert-butyl N-[2,3-dihydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-diphenylbutyl]carbamate
CID 15294700

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate?
The IUPAC name of ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate (CID 163323871) is ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate.
What is the SMILES notation for ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate?
The canonical SMILES for ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate is CCOC(=O)[C@@H](O)[C@H](NC(=O)OC(C)(C)C)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate?
The InChIKey is CFGKGFAOPTZICC-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H22F3NO6/c1-5-25-14(23)13(22)12(21-15(24)27-16(2,3)4)10-6-8-11(9-7-10)26-17(18,19)20/h6-9,12-13,22H,5H2,1-4H3,(H,21,24)/t12-,13+/m1/s1.
What are the key properties of ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate?
ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate has a molecular weight of 393.36 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethoxy)phenyl]propanoate is sourced from PubChem (CID 163323871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).