2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate

C18H23NO4 — CID 71469721

IUPAC2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2N(C(=O)OC(C)(C)C)c3ccccc3[C@@]21C
InChIInChI=1S/C18H23NO4/c1-6-22-15(20)13-14-18(13,5)11-9-7-8-10-12(11)19(14)16(21)23-17(2,3)4/h7-10,13-14H,6H2,1-5H3/t13-,14+,18-/m1/s1
InChIKeyBRMUPXJTPDBFKA-QWQRMKEZSA-N
MW317.39 g/mol
LogP3.26
Rot. Bonds2

About 2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate

2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate (PubChem CID 71469721) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate
PubChem CID71469721
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2N(C(=O)OC(C)(C)C)c3ccccc3[C@@]21C
InChIInChI=1S/C18H23NO4/c1-6-22-15(20)13-14-18(13,5)11-9-7-8-10-12(11)19(14)16(21)23-17(2,3)4/h7-10,13-14H,6H2,1-5H3/t13-,14+,18-/m1/s1
InChIKeyBRMUPXJTPDBFKA-QWQRMKEZSA-N
XLogP3.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate with MolForge

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Related Compounds

2-{1-[(tert-butoxy)carbonyl]-2,3-dihydro-1H-indol-3-yl}acetic acid
CID 18545815
1-tert-butyl 3-methyl 2,3-dihydro-1H-indole-1,3-dicarboxylate
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ethyl (1S,3S)-3-benzoyl-1'-methyl-2'-oxospiro[cyclopropane-2,3'-indole]-1-carboxylate
CID 122194592
diethyl (1S,2S)-1'-methyl-2'-oxospiro[cyclopropane-3,3'-indole]-1,2-dicarboxylate
CID 122193086
ethyl (1S,2S,3S,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127048745
ethyl (1S,2R,3R,4R)-1'-methyl-2'-oxospiro[bicyclo[2.2.1]hept-5-ene-3,3'-indole]-2-carboxylate
CID 127050948
tert-butyl 2-(1-methyl-2-oxo-3H-indol-3-yl)acetate
CID 134153485
1-O-tert-butyl 1-O'-methyl (1R,2R,5R)-5-isothiocyanato-2'-oxospiro[cyclohex-3-ene-2,3'-indole]-1,1'-dicarboxylate
CID 177378942
methyl 3-[(1R,8S,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate
CID 21628860
(9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one
CID 101967103
methyl 3-[(1S,8R,8aR)-8-ethyl-1'-methyl-2'-oxospiro[2,3,5,6,7,8a-hexahydroindolizine-1,3'-indole]-8-yl]propanoate
CID 162912100
(1S,9S,10R,13R,14S,21R)-8-acetyl-13,16-dimethyl-12-oxa-8,16-diazapentacyclo[8.8.3.01,9.02,7.014,21]henicosa-2,4,6-trien-19-one
CID 163004918

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate (CID 71469721) is 2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate is CCOC(=O)[C@H]1[C@@H]2N(C(=O)OC(C)(C)C)c3ccccc3[C@@]21C.
What is the InChIKey of 2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate?
The InChIKey is BRMUPXJTPDBFKA-QWQRMKEZSA-N. The full InChI is InChI=1S/C18H23NO4/c1-6-22-15(20)13-14-18(13,5)11-9-7-8-10-12(11)19(14)16(21)23-17(2,3)4/h7-10,13-14H,6H2,1-5H3/t13-,14+,18-/m1/s1.
What are the key properties of 2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate?
2-O-tert-butyl 1-O-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate has a molecular weight of 317.39 g/mol, XLogP of 3.26, 2 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-ethyl (1R,1aS,6bS)-6b-methyl-1,1a-dihydrocyclopropa[b]indole-1,2-dicarboxylate is sourced from PubChem (CID 71469721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).