2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate

C18H29NO4 — CID 167425019

IUPAC2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate
SMILESC=C1C[C@H](C)[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@H]2[C@@H]1C
InChIInChI=1S/C18H29NO4/c1-10-8-11(2)13-9-19(17(21)23-18(4,5)6)15(16(20)22-7)14(13)12(10)3/h11-15H,1,8-9H2,2-7H3/t11-,12+,13+,14-,15-/m0/s1
InChIKeyKWMLHNNGLRVVJF-QRTUWBSPSA-N
MW323.43 g/mol
LogP3.24
Rot. Bonds1

About 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate

2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate (PubChem CID 167425019) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate
PubChem CID167425019
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate
SMILESC=C1C[C@H](C)[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@H]2[C@@H]1C
InChIInChI=1S/C18H29NO4/c1-10-8-11(2)13-9-19(17(21)23-18(4,5)6)15(16(20)22-7)14(13)12(10)3/h11-15H,1,8-9H2,2-7H3/t11-,12+,13+,14-,15-/m0/s1
InChIKeyKWMLHNNGLRVVJF-QRTUWBSPSA-N
XLogP3.24
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate 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-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aR)-6,6-difluoro-4,7-dimethyl-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate
CID 167425149
4-O-tert-butyl 3-O-methyl (2R,3S,6S)-10-oxo-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,4-dicarboxylate
CID 174169327
(1S,2S,5R,6R)-6-methoxycarbonyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 100936712
9-O-tert-butyl 10-O-methyl (1R,2R,4R,6S,7R,10S)-4-hydroxy-9-azatetracyclo[5.3.0.02,4.03,6]decane-9,10-dicarboxylate
CID 174170232
1-O-tert-butyl 2-O-methyl 3-methylideneazetidine-1,2-dicarboxylate
CID 155973176
1-O-tert-butyl 2-O-methyl 3-methylidenepyrrolidine-1,2-dicarboxylate
CID 66788552
(2R,5S)-6-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 131981560
3-O-tert-butyl 2-O-methyl (1S,2S,5R)-6,6-difluoro-3-azabicyclo[3.2.0]heptane-2,3-dicarboxylate
CID 162598969
7-O-tert-butyl 8-O-methyl (4S,5aS,8S,8aR)-4-methyl-2,3,4,5,5a,6,8,8a-octahydrooxepino[2,3-c]pyrrole-7,8-dicarboxylate
CID 166855846
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-5-methylpyrrolidine-1,3-dicarboxylate
CID 18660166
1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
CID 59277660
2-O-tert-butyl 4-O-methyl (1S,4S,5R)-2-azabicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 129465524

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate (CID 167425019) is 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate is C=C1C[C@H](C)[C@H]2CN(C(=O)OC(C)(C)C)[C@H](C(=O)OC)[C@H]2[C@@H]1C.
What is the InChIKey of 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate?
The InChIKey is KWMLHNNGLRVVJF-QRTUWBSPSA-N. The full InChI is InChI=1S/C18H29NO4/c1-10-8-11(2)13-9-19(17(21)23-18(4,5)6)15(16(20)22-7)14(13)12(10)3/h11-15H,1,8-9H2,2-7H3/t11-,12+,13+,14-,15-/m0/s1.
What are the key properties of 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate?
2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate has a molecular weight of 323.43 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 1-O-methyl (1S,3aR,4S,7S,7aS)-4,7-dimethyl-6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindole-1,2-dicarboxylate is sourced from PubChem (CID 167425019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).