(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one

C20H31NO4Si — CID 58691133

IUPAC(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one
SMILESCOc1cccc(C(=O)C[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C20H31NO4Si/c1-13(25-26(6,7)20(2,3)4)18-16(21-19(18)23)12-17(22)14-9-8-10-15(11-14)24-5/h8-11,13,16,18H,12H2,1-7H3,(H,21,23)/t13-,16-,18-/m1/s1
InChIKeyJIRZNBGHJLYHAP-MZMPZRCHSA-N
MW377.56 g/mol
LogP3.79
Rot. Bonds7

About (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one (PubChem CID 58691133) has the molecular formula C20H31NO4Si and a molecular weight of 377.56 g/mol. Its IUPAC name is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one
PubChem CID58691133
Molecular FormulaC20H31NO4Si
Molecular Weight377.56 g/mol
Exact Mass377.20
IUPAC Name(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one
SMILESCOc1cccc(C(=O)C[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)c1
InChIInChI=1S/C20H31NO4Si/c1-13(25-26(6,7)20(2,3)4)18-16(21-19(18)23)12-17(22)14-9-8-10-15(11-14)24-5/h8-11,13,16,18H,12H2,1-7H3,(H,21,23)/t13-,16-,18-/m1/s1
InChIKeyJIRZNBGHJLYHAP-MZMPZRCHSA-N
XLogP3.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.56
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one?
The IUPAC name of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one (CID 58691133) is (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one.
What is the SMILES notation for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one?
The canonical SMILES for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one is COc1cccc(C(=O)C[C@H]2NC(=O)[C@@H]2[C@@H](C)O[Si](C)(C)C(C)(C)C)c1.
What is the InChIKey of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one?
The InChIKey is JIRZNBGHJLYHAP-MZMPZRCHSA-N. The full InChI is InChI=1S/C20H31NO4Si/c1-13(25-26(6,7)20(2,3)4)18-16(21-19(18)23)12-17(22)14-9-8-10-15(11-14)24-5/h8-11,13,16,18H,12H2,1-7H3,(H,21,23)/t13-,16-,18-/m1/s1.
What are the key properties of (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one?
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one has a molecular weight of 377.56 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[2-(3-methoxyphenyl)-2-oxoethyl]azetidin-2-one is sourced from PubChem (CID 58691133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).