tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate

C25H29NO4 — CID 10454077

IUPACtert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESC=CCC[C@H]1C(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29NO4/c1-5-6-17-20-23(27)29-22(19-15-11-8-12-16-19)21(18-13-9-7-10-14-18)26(20)24(28)30-25(2,3)4/h5,7-16,20-22H,1,6,17H2,2-4H3/t20-,21-,22+/m0/s1
InChIKeyXUZJKECLNPPVLC-FDFHNCONSA-N
MW407.51 g/mol
LogP5.60
Rot. Bonds5

About tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate

tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate (PubChem CID 10454077) has the molecular formula C25H29NO4 and a molecular weight of 407.51 g/mol. Its IUPAC name is tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
PubChem CID10454077
Molecular FormulaC25H29NO4
Molecular Weight407.51 g/mol
Exact Mass407.21
IUPAC Nametert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate
SMILESC=CCC[C@H]1C(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C25H29NO4/c1-5-6-17-20-23(27)29-22(19-15-11-8-12-16-19)21(18-13-9-7-10-14-18)26(20)24(28)30-25(2,3)4/h5,7-16,20-22H,1,6,17H2,2-4H3/t20-,21-,22+/m0/s1
InChIKeyXUZJKECLNPPVLC-FDFHNCONSA-N
XLogP5.60
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R,5R,6S)-3-[(1-methylcyclopropyl)methyl]-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 90891236
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
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
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
tert-butyl (2S,4S)-2-pent-4-enoyl-4-phenyl-1,3-oxazolidine-3-carboxylate
CID 101106074
benzyl (3S,5S,6R)-3-(4-iodobutyl)-2-oxo-5,6-diphenylmorpholine-4-carboxylate
CID 11365118
(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
2-tert-butyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 77310176

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate (CID 10454077) is tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate is C=CCC[C@H]1C(=O)O[C@H](c2ccccc2)[C@H](c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
The InChIKey is XUZJKECLNPPVLC-FDFHNCONSA-N. The full InChI is InChI=1S/C25H29NO4/c1-5-6-17-20-23(27)29-22(19-15-11-8-12-16-19)21(18-13-9-7-10-14-18)26(20)24(28)30-25(2,3)4/h5,7-16,20-22H,1,6,17H2,2-4H3/t20-,21-,22+/m0/s1.
What are the key properties of tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate?
tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate has a molecular weight of 407.51 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5S,6R)-3-but-3-enyl-2-oxo-5,6-diphenylmorpholine-4-carboxylate is sourced from PubChem (CID 10454077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).