methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C21H32N2O7 — CID 52937397

IUPACmethyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESC=CC[C@H]1CC[C@]2(C(=O)OC)[C@H]([C@@H]3COC(C)(C)N3C(=O)OC(C)(C)C)OC(=O)N12
InChIInChI=1S/C21H32N2O7/c1-8-9-13-10-11-21(16(24)27-7)15(29-17(25)22(13)21)14-12-28-20(5,6)23(14)18(26)30-19(2,3)4/h8,13-15H,1,9-12H2,2-7H3/t13-,14-,15-,21+/m0/s1
InChIKeyKINPNULNMMUSGU-BOLFOIPXSA-N
MW424.49 g/mol
LogP2.83
Rot. Bonds4

About methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 52937397) has the molecular formula C21H32N2O7 and a molecular weight of 424.49 g/mol. Its IUPAC name is methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID52937397
Molecular FormulaC21H32N2O7
Molecular Weight424.49 g/mol
Exact Mass424.22
IUPAC Namemethyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESC=CC[C@H]1CC[C@]2(C(=O)OC)[C@H]([C@@H]3COC(C)(C)N3C(=O)OC(C)(C)C)OC(=O)N12
InChIInChI=1S/C21H32N2O7/c1-8-9-13-10-11-21(16(24)27-7)15(29-17(25)22(13)21)14-12-28-20(5,6)23(14)18(26)30-19(2,3)4/h8,13-15H,1,9-12H2,2-7H3/t13-,14-,15-,21+/m0/s1
InChIKeyKINPNULNMMUSGU-BOLFOIPXSA-N
XLogP2.83
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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Related Compounds

dimethyl (2R,5R)-2-[(R)-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-hydroxymethyl]-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 52937398
methyl (1S,5R,7aR)-5-(2,3-dihydroxypropyl)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 52937399

Frequently Asked Questions

What is the IUPAC name of methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 52937397) is methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is C=CC[C@H]1CC[C@]2(C(=O)OC)[C@H]([C@@H]3COC(C)(C)N3C(=O)OC(C)(C)C)OC(=O)N12.
What is the InChIKey of methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is KINPNULNMMUSGU-BOLFOIPXSA-N. The full InChI is InChI=1S/C21H32N2O7/c1-8-9-13-10-11-21(16(24)27-7)15(29-17(25)22(13)21)14-12-28-20(5,6)23(14)18(26)30-19(2,3)4/h8,13-15H,1,9-12H2,2-7H3/t13-,14-,15-,21+/m0/s1.
What are the key properties of methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 424.49 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R,7aR)-1-[(4S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]-3-oxo-5-prop-2-enyl-1,5,6,7-tetrahydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 52937397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).