tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate

C26H31NO4 — CID 90891236

IUPACtert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESCC1(C[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H31NO4/c1-25(2,3)31-24(29)27-20(17-26(4)15-16-26)23(28)30-22(19-13-9-6-10-14-19)21(27)18-11-7-5-8-12-18/h5-14,20-22H,15-17H2,1-4H3/t20-,21-,22+/m1/s1
InChIKeyCVVRLEHPLKEXHV-VSKRKVRLSA-N
MW421.54 g/mol
LogP5.82
Rot. Bonds4

About tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate

tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (PubChem CID 90891236) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
PubChem CID90891236
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Nametert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESCC1(C[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C26H31NO4/c1-25(2,3)31-24(29)27-20(17-26(4)15-16-26)23(28)30-22(19-13-9-6-10-14-19)21(27)18-11-7-5-8-12-18/h5-14,20-22H,15-17H2,1-4H3/t20-,21-,22+/m1/s1
InChIKeyCVVRLEHPLKEXHV-VSKRKVRLSA-N
XLogP5.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[[3-tert-butyl-4-[tert-butyl(dimethyl)silyl]oxyphenyl]methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 57296200
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
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
(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
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 76781392
(2R,4S,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2,4-diphenyl-1,3-oxazolidine-5-carboxylic acid
CID 57172528
tert-butyl 4-(2-hydroxyethyl)-2-methyl-5-phenyl-1,3-oxazolidine-3-carboxylate
CID 123711115
tert-butyl (2S)-2-[(1S,2S,5R,6S)-4-oxo-6-phenyl-3-oxabicyclo[3.1.0]hexan-2-yl]aziridine-1-carboxylate
CID 10519409

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate (CID 90891236) is tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is CC1(C[C@@H]2C(=O)O[C@@H](c3ccccc3)[C@@H](c3ccccc3)N2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The InChIKey is CVVRLEHPLKEXHV-VSKRKVRLSA-N. The full InChI is InChI=1S/C26H31NO4/c1-25(2,3)31-24(29)27-20(17-26(4)15-16-26)23(28)30-22(19-13-9-6-10-14-19)21(27)18-11-7-5-8-12-18/h5-14,20-22H,15-17H2,1-4H3/t20-,21-,22+/m1/s1.
What are the key properties of tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate is sourced from PubChem (CID 90891236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).