methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate

C21H34N2O6 — CID 166466519

IUPACmethyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C21H34N2O6/c1-20(2,3)16(22-19(26)29-21(4,5)6)17(24)23-10-11-12-8-9-13(28-12)14(11)15(23)18(25)27-7/h11-16H,8-10H2,1-7H3,(H,22,26)/t11-,12+,13-,14-,15+,16-/m1/s1
InChIKeyVBVTWYJXOGZGNR-GTDBDLECSA-N
MW410.51 g/mol
LogP2.10
Rot. Bonds3

About methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate

methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate (PubChem CID 166466519) has the molecular formula C21H34N2O6 and a molecular weight of 410.51 g/mol. Its IUPAC name is methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate
PubChem CID166466519
Molecular FormulaC21H34N2O6
Molecular Weight410.51 g/mol
Exact Mass410.24
IUPAC Namemethyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1CC[C@H]2O1
InChIInChI=1S/C21H34N2O6/c1-20(2,3)16(22-19(26)29-21(4,5)6)17(24)23-10-11-12-8-9-13(28-12)14(11)15(23)18(25)27-7/h11-16H,8-10H2,1-7H3,(H,22,26)/t11-,12+,13-,14-,15+,16-/m1/s1
InChIKeyVBVTWYJXOGZGNR-GTDBDLECSA-N
XLogP2.10
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate with MolForge

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Related Compounds

(1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 166466572
(1S,3aR,4S,7R,7aS)-2-[(2S)-2-amino-3,3-dimethylbutanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 176040871
methyl (3aR,4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
CID 57841928
(3aR,4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylic acid
CID 58605214
(4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylic acid
CID 58908341
methyl (4S)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
CID 58908466
(3aS,4R,7S,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 60015667
methyl (3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
CID 68052964
(3aR,4S,6aR)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylic acid
CID 70970840
(3aS,4S,7R,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylic acid
CID 91467282
methyl (4S,6aR)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylate
CID 117744648
(4S,6aR)-5-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-3H-furo[2,3-c]pyrrole-4-carboxylic acid
CID 117744652

Frequently Asked Questions

What is the IUPAC name of methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate?
The IUPAC name of methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate (CID 166466519) is methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate.
What is the SMILES notation for methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate?
The canonical SMILES for methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C)[C@@H]1CC[C@H]2O1.
What is the InChIKey of methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate?
The InChIKey is VBVTWYJXOGZGNR-GTDBDLECSA-N. The full InChI is InChI=1S/C21H34N2O6/c1-20(2,3)16(22-19(26)29-21(4,5)6)17(24)23-10-11-12-8-9-13(28-12)14(11)15(23)18(25)27-7/h11-16H,8-10H2,1-7H3,(H,22,26)/t11-,12+,13-,14-,15+,16-/m1/s1.
What are the key properties of methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate?
methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,3aR,4S,7R,7aS)-2-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-1-carboxylate is sourced from PubChem (CID 166466519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).