(3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one

C25H40N2O3Si — CID 11316741

IUPAC(3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one
SMILESC=CCN1CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H]1[C@@H](OC)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C25H40N2O3Si/c1-9-15-26-16-14-20(30-31(7,8)25(3,4)5)17-21(26)22-23(29-6)24(28)27(22)19-12-10-18(2)11-13-19/h9-13,20-23H,1,14-17H2,2-8H3/t20-,21+,22+,23-/m1/s1
InChIKeySXPLFBVUQNPOST-WZYRSQIMSA-N
MW444.69 g/mol
LogP4.77
Rot. Bonds7

About (3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one

(3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one (PubChem CID 11316741) has the molecular formula C25H40N2O3Si and a molecular weight of 444.69 g/mol. Its IUPAC name is (3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one.

Molecular Properties

Compound Name(3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one
PubChem CID11316741
Molecular FormulaC25H40N2O3Si
Molecular Weight444.69 g/mol
Exact Mass444.28
IUPAC Name(3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one
SMILESC=CCN1CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H]1[C@@H](OC)C(=O)N1c1ccc(C)cc1
InChIInChI=1S/C25H40N2O3Si/c1-9-15-26-16-14-20(30-31(7,8)25(3,4)5)17-21(26)22-23(29-6)24(28)27(22)19-12-10-18(2)11-13-19/h9-13,20-23H,1,14-17H2,2-8H3/t20-,21+,22+,23-/m1/s1
InChIKeySXPLFBVUQNPOST-WZYRSQIMSA-N
XLogP4.77
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.69
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(2R)-2-[(2S,3R)-1-(4-methoxyphenyl)-4-oxo-3-prop-2-enoxyazetidin-2-yl]-1-prop-2-enylpiperidin-4-one
CID 11257220
(2S,3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-5-oxo-1-prop-2-enylpyrrolidine-2-carbonitrile
CID 24777602
5-[tert-butyl(dimethyl)silyl]oxy-6-methyl-1-prop-2-enylpiperidin-2-one
CID 75045772
[(1S,3R)-3-[tert-butyl(dimethyl)silyl]oxycyclopentyl] 4-methylbenzenesulfonate
CID 154451840
(3R)-3-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidine-2,6-dione
CID 46844725
cis-(2S,4R)-2-bromo-4-[tert-butyl(dimethyl)silyl]oxycyclohexan-1-one
CID 15109329
(3S,4R)-3-methoxy-1-(4-methoxyphenyl)-4-(4-methylphenyl)azetidin-2-one
CID 102052302
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
tert-butyl (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpiperidine-1-carboxylate
CID 170939046
tert-butyl (2R)-4-[tert-butyl(dimethyl)silyl]oxy-2-formylpiperidine-1-carboxylate
CID 174195504
[1-(4-bromophenyl)pyrrolidin-3-yl]oxy-tert-butyl-dimethylsilane
CID 67148861
(3R,5R)-3-methoxy-5-(4-methylphenyl)sulfonyl-1-prop-2-enylpiperidine-2,6-dione
CID 101351558

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one?
The IUPAC name of (3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one (CID 11316741) is (3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one.
What is the SMILES notation for (3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one?
The canonical SMILES for (3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one is C=CCN1CC[C@@H](O[Si](C)(C)C(C)(C)C)C[C@H]1[C@H]1[C@@H](OC)C(=O)N1c1ccc(C)cc1.
What is the InChIKey of (3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one?
The InChIKey is SXPLFBVUQNPOST-WZYRSQIMSA-N. The full InChI is InChI=1S/C25H40N2O3Si/c1-9-15-26-16-14-20(30-31(7,8)25(3,4)5)17-21(26)22-23(29-6)24(28)27(22)19-12-10-18(2)11-13-19/h9-13,20-23H,1,14-17H2,2-8H3/t20-,21+,22+,23-/m1/s1.
What are the key properties of (3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one?
(3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one has a molecular weight of 444.69 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(2S,4R)-4-[tert-butyl(dimethyl)silyl]oxy-1-prop-2-enylpiperidin-2-yl]-3-methoxy-1-(4-methylphenyl)azetidin-2-one is sourced from PubChem (CID 11316741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).