(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane

C62H67F6N3O12 — CID 159015812

IUPAC(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1.CC(C)(C)OC(=O)N1[C@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1.N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C29H28F3NO5.C21H23NO4.C10H10F3NO3.C2H6/c1-28(2,3)38-27(35)33-23(18-19-14-16-22(17-15-19)37-29(30,31)32)26(34)36-25(21-12-8-5-9-13-21)24(33)20-10-6-4-7-11-20;1-21(2,3)26-20(24)22-14-17(23)25-19(16-12-8-5-9-13-16)18(22)15-10-6-4-7-11-15;11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16;1-2/h4-17,23-25H,18H2,1-3H3;4-13,18-19H,14H2,1-3H3;1-4,8H,5,14H2,(H,15,16);1-2H3/t23-,24-,25+;18-,19+;8-;/m111./s1
InChIKeyJTBQCUVFODNPAL-AMOGKALTSA-N
MW1160.21 g/mol
LogP13.60
Rot. Bonds11

About (2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane

(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane (PubChem CID 159015812) has the molecular formula C62H67F6N3O12 and a molecular weight of 1160.21 g/mol. Its IUPAC name is (2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane.

Molecular Properties

Compound Name(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane
PubChem CID159015812
Molecular FormulaC62H67F6N3O12
Molecular Weight1160.21 g/mol
Exact Mass1159.46
IUPAC Name(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CC(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1.CC(C)(C)OC(=O)N1[C@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1.N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C29H28F3NO5.C21H23NO4.C10H10F3NO3.C2H6/c1-28(2,3)38-27(35)33-23(18-19-14-16-22(17-15-19)37-29(30,31)32)26(34)36-25(21-12-8-5-9-13-21)24(33)20-10-6-4-7-11-20;1-21(2,3)26-20(24)22-14-17(23)25-19(16-12-8-5-9-13-16)18(22)15-10-6-4-7-11-15;11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16;1-2/h4-17,23-25H,18H2,1-3H3;4-13,18-19H,14H2,1-3H3;1-4,8H,5,14H2,(H,15,16);1-2H3/t23-,24-,25+;18-,19+;8-;/m111./s1
InChIKeyJTBQCUVFODNPAL-AMOGKALTSA-N
XLogP13.60
TPSA193.46 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001160.21
LogP ≤ 513.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 90891236
tert-butyl (3S,5S,6R)-3-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 57296200
tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 10454077
ditert-butyl 2-[[(3S,5S,6R)-2-oxo-5,6-diphenyl-4-phenylmethoxycarbonylmorpholin-3-yl]methyl]propanedioate
CID 10875824
tert-butyl (3S,5S,6R)-3-[(2,4-dimethoxy-3-methyl-5-phenylmethoxyphenyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11621486
tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[1-(2-trimethylsilylethoxycarbonyl)piperidin-4-yl]morpholine-4-carboxylate
CID 90791180
benzyl (3R,5R,6S)-3-[(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 15513782
benzyl (3S,5S,6R)-3-(dimethoxymethyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11202040
tert-butyl 5-oxo-4-[(4-phenylmethoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 175668395
(2S)-2-amino-3-[4-[2-(trifluoromethoxy)phenyl]phenyl]propanoic acid
CID 150225443
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
tert-butyl (2S,5S)-2-benzyl-5-(hydroxymethyl)-3-oxopiperazine-1-carboxylate
CID 15222507

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane?
The IUPAC name of (2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane (CID 159015812) is (2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane.
What is the SMILES notation for (2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane?
The canonical SMILES for (2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CC(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1.CC(C)(C)OC(=O)N1[C@H](Cc2ccc(OC(F)(F)F)cc2)C(=O)O[C@@H](c2ccccc2)[C@H]1c1ccccc1.N[C@H](Cc1ccc(OC(F)(F)F)cc1)C(=O)O.
What is the InChIKey of (2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane?
The InChIKey is JTBQCUVFODNPAL-AMOGKALTSA-N. The full InChI is InChI=1S/C29H28F3NO5.C21H23NO4.C10H10F3NO3.C2H6/c1-28(2,3)38-27(35)33-23(18-19-14-16-22(17-15-19)37-29(30,31)32)26(34)36-25(21-12-8-5-9-13-21)24(33)20-10-6-4-7-11-20;1-21(2,3)26-20(24)22-14-17(23)25-19(16-12-8-5-9-13-16)18(22)15-10-6-4-7-11-15;11-10(12,13)17-7-3-1-6(2-4-7)5-8(14)9(15)16;1-2/h4-17,23-25H,18H2,1-3H3;4-13,18-19H,14H2,1-3H3;1-4,8H,5,14H2,(H,15,16);1-2H3/t23-,24-,25+;18-,19+;8-;/m111./s1.
What are the key properties of (2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane?
(2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane has a molecular weight of 1160.21 g/mol, XLogP of 13.60, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoic acid;tert-butyl (2S,3R)-6-oxo-2,3-diphenylmorpholine-4-carboxylate;tert-butyl (3R,5R,6S)-2-oxo-5,6-diphenyl-3-[[4-(trifluoromethoxy)phenyl]methyl]morpholine-4-carboxylate;ethane is sourced from PubChem (CID 159015812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).