(2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

C21H23N3O7S — CID 18594490

IUPAC(2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCN2C(=O)CCC2=O)N2C(=O)C(N3C(=O)C4CCCCC4C3=O)[C@@H]2SC1
InChIInChI=1S/C21H23N3O7S/c1-10-8-32-20-16(23-17(27)11-4-2-3-5-12(11)18(23)28)19(29)24(20)15(10)21(30)31-9-22-13(25)6-7-14(22)26/h11-12,16,20H,2-9H2,1H3/t11?,12?,16?,20-/m0/s1
InChIKeyZFPJCIVZGTYOOO-JABKHKSQSA-N
MW461.50 g/mol
LogP0.37
Rot. Bonds4

About (2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate

(2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (PubChem CID 18594490) has the molecular formula C21H23N3O7S and a molecular weight of 461.50 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
PubChem CID18594490
Molecular FormulaC21H23N3O7S
Molecular Weight461.50 g/mol
Exact Mass461.13
IUPAC Name(2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
SMILESCC1=C(C(=O)OCN2C(=O)CCC2=O)N2C(=O)C(N3C(=O)C4CCCCC4C3=O)[C@@H]2SC1
InChIInChI=1S/C21H23N3O7S/c1-10-8-32-20-16(23-17(27)11-4-2-3-5-12(11)18(23)28)19(29)24(20)15(10)21(30)31-9-22-13(25)6-7-14(22)26/h11-12,16,20H,2-9H2,1H3/t11?,12?,16?,20-/m0/s1
InChIKeyZFPJCIVZGTYOOO-JABKHKSQSA-N
XLogP0.37
TPSA121.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate with MolForge

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Related Compounds

tert-butyl (6S)-7-(2,6-dioxopiperidin-1-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18594492
benzyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 25011656
tert-butyl (6R)-7-(1,3-dioxoisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70633200
tert-butyl (7S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 70089674
trimethylsilyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 10891470
(4-nitrophenyl)methyl (6R,7R)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 6452672
(4-methoxyphenyl)methyl 7-(dimethoxyphosphorylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 13175911
prop-2-ynyl (6R,7R)-3-methyl-8-oxo-7-(prop-2-ynoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 90148319
propyl (6R,7R)-7-(methoxycarbonylamino)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 140900038
tert-butyl (6S)-7-amino-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;hydrochloride
CID 70476007
naphthalen-2-ylmethyl (6R)-7-[(3-benzhydryloxy-3-oxo-2-phenylpropanoyl)amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 154476809
ethyl (6R,7R)-3-methyl-8-oxo-7-(phenylmethoxycarbonylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 134974651

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate (CID 18594490) is (2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is CC1=C(C(=O)OCN2C(=O)CCC2=O)N2C(=O)C(N3C(=O)C4CCCCC4C3=O)[C@@H]2SC1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
The InChIKey is ZFPJCIVZGTYOOO-JABKHKSQSA-N. The full InChI is InChI=1S/C21H23N3O7S/c1-10-8-32-20-16(23-17(27)11-4-2-3-5-12(11)18(23)28)19(29)24(20)15(10)21(30)31-9-22-13(25)6-7-14(22)26/h11-12,16,20H,2-9H2,1H3/t11?,12?,16?,20-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate?
(2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate has a molecular weight of 461.50 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl)methyl (6S)-7-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate is sourced from PubChem (CID 18594490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).