(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one

C21H34N2O4Si — CID 91351056

IUPAC(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one
SMILESCCn1c(O)c2c(c1O)CC([C@H]1NC(=O)[C@@H]1[C@H](C)O[Si](C)(C)C(C)(C)C)=CC2
InChIInChI=1S/C21H34N2O4Si/c1-8-23-19(25)14-10-9-13(11-15(14)20(23)26)17-16(18(24)22-17)12(2)27-28(6,7)21(3,4)5/h9,12,16-17,25-26H,8,10-11H2,1-7H3,(H,22,24)/t12-,16+,17+/m0/s1
InChIKeyKOISRTNWPPDINT-JCURWCKSSA-N
MW406.60 g/mol
LogP3.47
Rot. Bonds5

About (3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one

(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one (PubChem CID 91351056) has the molecular formula C21H34N2O4Si and a molecular weight of 406.60 g/mol. Its IUPAC name is (3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one
PubChem CID91351056
Molecular FormulaC21H34N2O4Si
Molecular Weight406.60 g/mol
Exact Mass406.23
IUPAC Name(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one
SMILESCCn1c(O)c2c(c1O)CC([C@H]1NC(=O)[C@@H]1[C@H](C)O[Si](C)(C)C(C)(C)C)=CC2
InChIInChI=1S/C21H34N2O4Si/c1-8-23-19(25)14-10-9-13(11-15(14)20(23)26)17-16(18(24)22-17)12(2)27-28(6,7)21(3,4)5/h9,12,16-17,25-26H,8,10-11H2,1-7H3,(H,22,24)/t12-,16+,17+/m0/s1
InChIKeyKOISRTNWPPDINT-JCURWCKSSA-N
XLogP3.47
TPSA83.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.60
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one?
The IUPAC name of (3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one (CID 91351056) is (3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one?
The canonical SMILES for (3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one is CCn1c(O)c2c(c1O)CC([C@H]1NC(=O)[C@@H]1[C@H](C)O[Si](C)(C)C(C)(C)C)=CC2.
What is the InChIKey of (3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one?
The InChIKey is KOISRTNWPPDINT-JCURWCKSSA-N. The full InChI is InChI=1S/C21H34N2O4Si/c1-8-23-19(25)14-10-9-13(11-15(14)20(23)26)17-16(18(24)22-17)12(2)27-28(6,7)21(3,4)5/h9,12,16-17,25-26H,8,10-11H2,1-7H3,(H,22,24)/t12-,16+,17+/m0/s1.
What are the key properties of (3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one?
(3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one has a molecular weight of 406.60 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyethyl]-4-(2-ethyl-1,3-dihydroxy-4,7-dihydroisoindol-5-yl)azetidin-2-one is sourced from PubChem (CID 91351056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).