(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one

C17H30N2O3S2Si — CID 57099035

IUPAC(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@H]1[C@@H](C)C(=O)C12SCCN1S2
InChIInChI=1S/C17H30N2O3S2Si/c1-10(14(20)17-19(24-17)8-9-23-17)13-12(15(21)18-13)11(2)22-25(6,7)16(3,4)5/h10-13H,8-9H2,1-7H3,(H,18,21)/t10-,11-,12-,13+,17?,19?/m1/s1
InChIKeyFVIPZXPPFGQUQB-NKRZSIKHSA-N
MW402.66 g/mol
LogP3.08
Rot. Bonds6

About (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one

(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one (PubChem CID 57099035) has the molecular formula C17H30N2O3S2Si and a molecular weight of 402.66 g/mol. Its IUPAC name is (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one
PubChem CID57099035
Molecular FormulaC17H30N2O3S2Si
Molecular Weight402.66 g/mol
Exact Mass402.15
IUPAC Name(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one
SMILESC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@H]1[C@@H](C)C(=O)C12SCCN1S2
InChIInChI=1S/C17H30N2O3S2Si/c1-10(14(20)17-19(24-17)8-9-23-17)13-12(15(21)18-13)11(2)22-25(6,7)16(3,4)5/h10-13H,8-9H2,1-7H3,(H,18,21)/t10-,11-,12-,13+,17?,19?/m1/s1
InChIKeyFVIPZXPPFGQUQB-NKRZSIKHSA-N
XLogP3.08
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.66
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-oxo-1-(1,3-thiazol-2-yl)propan-2-yl]azetidin-2-one
CID 11111393
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,4-dimethyl-2-sulfanylidene-1,3-oxazolidin-3-yl)-1-oxopropan-2-yl]azetidin-2-one
CID 139653571
3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-imidazol-1-yl-1-oxopropan-2-yl]azetidin-2-one
CID 58434557
ethyl (E,4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-2,3-diiodopent-2-enoate
CID 102519854
(3S,4S)-4-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 13488756
[iodo(phenyl)methyl] (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanoate
CID 70457954
phenyl (2S)-2-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]propanedithioate
CID 57126235
methyl (2R,3S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidine-2-carboxylate
CID 13073908
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(4,4-dimethylpent-1-yn-3-yl)azetidin-2-one
CID 101437016
[(2R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 123285270
methyl 2-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]acetate
CID 14395942
[(4R)-4-[(2S,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]-1,3-dioxopent-1-en-2-yl]oxymethyl 2,2-dimethylpropanoate
CID 87677596

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one (CID 57099035) is (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one is C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C(=O)N[C@H]1[C@@H](C)C(=O)C12SCCN1S2.
What is the InChIKey of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one?
The InChIKey is FVIPZXPPFGQUQB-NKRZSIKHSA-N. The full InChI is InChI=1S/C17H30N2O3S2Si/c1-10(14(20)17-19(24-17)8-9-23-17)13-12(15(21)18-13)11(2)22-25(6,7)16(3,4)5/h10-13H,8-9H2,1-7H3,(H,18,21)/t10-,11-,12-,13+,17?,19?/m1/s1.
What are the key properties of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one?
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one has a molecular weight of 402.66 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-1-(4,6-dithia-1-azabicyclo[3.1.0]hexan-5-yl)-1-oxopropan-2-yl]azetidin-2-one is sourced from PubChem (CID 57099035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).