(2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one

C41H45Cl2NO3Si — CID 90341468

IUPAC(2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one
SMILESC=CC[C@@]1(C)O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2CC2)C1=O
InChIInChI=1S/C41H45Cl2NO3Si/c1-6-26-41(5)39(45)44(37(30-22-24-32(42)25-23-30)38(47-41)31-14-13-15-33(43)27-31)36(29-20-21-29)28-46-48(40(2,3)4,34-16-9-7-10-17-34)35-18-11-8-12-19-35/h6-19,22-25,27,29,36-38H,1,20-21,26,28H2,2-5H3/t36-,37-,38-,41-/m1/s1
InChIKeyHIBKGDXSKIKCIZ-VBQUSUMGSA-N
MW698.81 g/mol
LogP9.32
Rot. Bonds11

About (2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one

(2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one (PubChem CID 90341468) has the molecular formula C41H45Cl2NO3Si and a molecular weight of 698.81 g/mol. Its IUPAC name is (2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one.

Molecular Properties

Compound Name(2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one
PubChem CID90341468
Molecular FormulaC41H45Cl2NO3Si
Molecular Weight698.81 g/mol
Exact Mass697.25
IUPAC Name(2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one
SMILESC=CC[C@@]1(C)O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2CC2)C1=O
InChIInChI=1S/C41H45Cl2NO3Si/c1-6-26-41(5)39(45)44(37(30-22-24-32(42)25-23-30)38(47-41)31-14-13-15-33(43)27-31)36(29-20-21-29)28-46-48(40(2,3)4,34-16-9-7-10-17-34)35-18-11-8-12-19-35/h6-19,22-25,27,29,36-38H,1,20-21,26,28H2,2-5H3/t36-,37-,38-,41-/m1/s1
InChIKeyHIBKGDXSKIKCIZ-VBQUSUMGSA-N
XLogP9.32
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.81
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,6R)-4-[(1S)-2-tert-butylsulfanyl-1-cyclopropylethyl]-5-(4-chloro-3-fluorophenyl)-6-(3-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one
CID 130409515
(5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one
CID 67999090
methyl 1-[(3R,5R,6S)-1-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidin-3-yl]cyclopropane-1-carboxylate
CID 67999954
(6R)-4-[2-[tert-butyl(dimethyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
CID 163845594
(6R)-4-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)morpholin-3-one
CID 140700551
(3S,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxopiperidine-3-carboxylic acid
CID 175130250
(3S,5R,6S)-1-[(1S)-2-benzylsulfanyl-1-cyclopropylethyl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-3-prop-2-enylpiperidin-2-one
CID 58573156
(3R,5R,6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-(hydroxymethyl)-3-methylpiperidin-2-one
CID 67999218
(6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-hydroxypiperidin-2-one
CID 174193087
(6S)-1-[1-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethylpiperidin-2-one
CID 174193399
2-[[(2R,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid;2-[[(2S,6R)-4-[(1S)-2-tert-butylsulfonyl-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-3-oxomorpholin-2-yl]methyl]-1,3-thiazole-5-carboxylic acid
CID 161206886
(2R,5S,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(1R)-1-cyclopropylpropyl]-2-prop-2-enylmorpholin-3-one
CID 118632043

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one?
The IUPAC name of (2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one (CID 90341468) is (2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one.
What is the SMILES notation for (2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one?
The canonical SMILES for (2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one is C=CC[C@@]1(C)O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C2CC2)C1=O.
What is the InChIKey of (2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one?
The InChIKey is HIBKGDXSKIKCIZ-VBQUSUMGSA-N. The full InChI is InChI=1S/C41H45Cl2NO3Si/c1-6-26-41(5)39(45)44(37(30-22-24-32(42)25-23-30)38(47-41)31-14-13-15-33(43)27-31)36(29-20-21-29)28-46-48(40(2,3)4,34-16-9-7-10-17-34)35-18-11-8-12-19-35/h6-19,22-25,27,29,36-38H,1,20-21,26,28H2,2-5H3/t36-,37-,38-,41-/m1/s1.
What are the key properties of (2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one?
(2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one has a molecular weight of 698.81 g/mol, XLogP of 9.32, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-4-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-cyclopropylethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-methyl-2-prop-2-enylmorpholin-3-one is sourced from PubChem (CID 90341468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).