methyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate

C17H21NO6S — CID 10904660

IUPACmethyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@H]2COC(C)(C)N2C(=O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H21NO6S/c1-17(2)18-13(10-24-17)12(9-14(19)23-3)15(16(18)20)25(21,22)11-7-5-4-6-8-11/h4-8,12-13,15H,9-10H2,1-3H3/t12-,13-,15+/m1/s1
InChIKeyURCGZRZTJLEVJU-NFAWXSAZSA-N
MW367.42 g/mol
LogP0.99
Rot. Bonds4

About methyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate

methyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate (PubChem CID 10904660) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is methyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate
PubChem CID10904660
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Namemethyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate
SMILESCOC(=O)C[C@@H]1[C@H]2COC(C)(C)N2C(=O)[C@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H21NO6S/c1-17(2)18-13(10-24-17)12(9-14(19)23-3)15(16(18)20)25(21,22)11-7-5-4-6-8-11/h4-8,12-13,15H,9-10H2,1-3H3/t12-,13-,15+/m1/s1
InChIKeyURCGZRZTJLEVJU-NFAWXSAZSA-N
XLogP0.99
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate with MolForge

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

Launch Full Analysis

Related Compounds

2-(benzenesulfonyl)ethyl (2S)-1-(4-methyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 12050239
2-(benzenesulfonyl)ethyl (2S)-1-(3,3-dimethyl-2-oxobutanoyl)pyrrolidine-2-carboxylate
CID 12050240
(7aS)-6-(benzenesulfinyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 138977945
6-(Benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 9857336
(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 11727459
(7aS)-6-(benzenesulfonyl)-3,3-dimethyl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 11748455
(7aS)-6-(benzenesulfonyl)-3,3,7,7-tetramethyl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 11782277
6-(benzenesulfonyl)-3,3,7,7-tetramethyl-6,7a-dihydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 73098924
(6S)-6-(benzenesulfonyl)-3,3-dimethyl-7-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
CID 140449141
methyl 2-[(6S)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate
CID 140449147
Methyl 3-[3-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]propanoate
CID 140462416
methyl 3-[(4S)-3-[2-(benzenesulfonyl)acetyl]-2,2-dimethyl-1,3-oxazolidin-4-yl]propanoate
CID 140468022

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate?
The IUPAC name of methyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate (CID 10904660) is methyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate.
What is the SMILES notation for methyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate?
The canonical SMILES for methyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate is COC(=O)C[C@@H]1[C@H]2COC(C)(C)N2C(=O)[C@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate?
The InChIKey is URCGZRZTJLEVJU-NFAWXSAZSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-17(2)18-13(10-24-17)12(9-14(19)23-3)15(16(18)20)25(21,22)11-7-5-4-6-8-11/h4-8,12-13,15H,9-10H2,1-3H3/t12-,13-,15+/m1/s1.
What are the key properties of methyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate?
methyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate has a molecular weight of 367.42 g/mol, XLogP of 0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(6S,7R,7aS)-6-(benzenesulfonyl)-3,3-dimethyl-5-oxo-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]acetate is sourced from PubChem (CID 10904660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).