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

C16H29NO3SSi — CID 15236868

IUPAC(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-3-oxothian-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]1SCCCC1=O
InChIInChI=1S/C16H29NO3SSi/c1-10(20-22(5,6)16(2,3)4)12-13(17-15(12)19)14-11(18)8-7-9-21-14/h10,12-14H,7-9H2,1-6H3,(H,17,19)/t10-,12-,13+,14+/m1/s1
InChIKeyIKWAOMMRSSNABT-ZZVYKPCYSA-N
MW343.57 g/mol
LogP2.98
Rot. Bonds4

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

(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-3-oxothian-2-yl]azetidin-2-one (PubChem CID 15236868) has the molecular formula C16H29NO3SSi and a molecular weight of 343.57 g/mol. Its IUPAC name is (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-3-oxothian-2-yl]azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-3-oxothian-2-yl]azetidin-2-one
PubChem CID15236868
Molecular FormulaC16H29NO3SSi
Molecular Weight343.57 g/mol
Exact Mass343.16
IUPAC Name(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-3-oxothian-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]1SCCCC1=O
InChIInChI=1S/C16H29NO3SSi/c1-10(20-22(5,6)16(2,3)4)12-13(17-15(12)19)14-11(18)8-7-9-21-14/h10,12-14H,7-9H2,1-6H3,(H,17,19)/t10-,12-,13+,14+/m1/s1
InChIKeyIKWAOMMRSSNABT-ZZVYKPCYSA-N
XLogP2.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.57
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(1R,3R)-3-methoxy-2-oxocyclohexyl]azetidin-2-one
CID 100993255
3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-methylsulfonylazetidin-2-one
CID 14486195
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(iodomethyl)azetidin-2-one
CID 13073914
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-propan-2-ylsulfanylazetidin-2-one
CID 10709586
(3S,4S)-4-acetyl-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]azetidin-2-one
CID 13488756
3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-tert-butylsulfonylazetidin-2-one
CID 67931664
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-[(3R)-4-oxo-2,3-dihydrochromen-3-yl]azetidin-2-one
CID 57099887
[(2R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] acetate
CID 123285270
(3S,4R)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-7-methoxy-1-oxo-3,4-dihydro-2H-naphthalen-2-yl]azetidin-2-one
CID 139612992
ethyl (6S)-6-[(2R,3S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl]cyclohexene-1-carboxylate
CID 10959899
[(2R,3R)-3-[1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-oxoazetidin-2-yl] 2-methylpropanoate
CID 67642904

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-3-oxothian-2-yl]azetidin-2-one?
The IUPAC name of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-3-oxothian-2-yl]azetidin-2-one (CID 15236868) is (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-3-oxothian-2-yl]azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-3-oxothian-2-yl]azetidin-2-one?
The canonical SMILES for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-3-oxothian-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]1SCCCC1=O.
What is the InChIKey of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-3-oxothian-2-yl]azetidin-2-one?
The InChIKey is IKWAOMMRSSNABT-ZZVYKPCYSA-N. The full InChI is InChI=1S/C16H29NO3SSi/c1-10(20-22(5,6)16(2,3)4)12-13(17-15(12)19)14-11(18)8-7-9-21-14/h10,12-14H,7-9H2,1-6H3,(H,17,19)/t10-,12-,13+,14+/m1/s1.
What are the key properties of (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-3-oxothian-2-yl]azetidin-2-one?
(3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-3-oxothian-2-yl]azetidin-2-one has a molecular weight of 343.57 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(1R)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R)-3-oxothian-2-yl]azetidin-2-one is sourced from PubChem (CID 15236868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).