2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

C34H37NO9 — CID 67991501

IUPAC2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)OCC(=O)c1ccc2c(c1)oc1cc(C(=O)COC(=O)C3CCCC3)ccc12
InChIInChI=1S/C34H37NO9/c1-34(2,3)44-33(40)35-23-11-8-22(14-23)30(35)32(39)42-18-27(37)21-10-13-25-24-12-9-20(15-28(24)43-29(25)16-21)26(36)17-41-31(38)19-6-4-5-7-19/h9-10,12-13,15-16,19,22-23,30H,4-8,11,14,17-18H2,1-3H3/t22-,23+,30-/m0/s1
InChIKeyCMEGWGKWBDRHNO-BURCIIJTSA-N
MW603.67 g/mol
LogP6.02
Rot. Bonds8

About 2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate

2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 67991501) has the molecular formula C34H37NO9 and a molecular weight of 603.67 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID67991501
Molecular FormulaC34H37NO9
Molecular Weight603.67 g/mol
Exact Mass603.25
IUPAC Name2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)OCC(=O)c1ccc2c(c1)oc1cc(C(=O)COC(=O)C3CCCC3)ccc12
InChIInChI=1S/C34H37NO9/c1-34(2,3)44-33(40)35-23-11-8-22(14-23)30(35)32(39)42-18-27(37)21-10-13-25-24-12-9-20(15-28(24)43-29(25)16-21)26(36)17-41-31(38)19-6-4-5-7-19/h9-10,12-13,15-16,19,22-23,30H,4-8,11,14,17-18H2,1-3H3/t22-,23+,30-/m0/s1
InChIKeyCMEGWGKWBDRHNO-BURCIIJTSA-N
XLogP6.02
TPSA129.42 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.67
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate with MolForge

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Related Compounds

2-O-tert-butyl 3-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzothiophen-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67507025
1-O-tert-butyl 2-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzofuran-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611081
2-O-[2-[7-(2-bromoacetyl)dibenzofuran-3-yl]-2-oxoethyl] 1-O-tert-butyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 91271855
2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59610406
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 67275908
3-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]-9,10-dihydrophenanthren-2-yl]-2-oxoethoxy]carbonyl-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 142790666
[2-[3-(2-bromoacetyl)-5,7-dihydrobenzo[d][2]benzoxepin-9-yl]-2-oxoethyl] cyclopentanecarboxylate;2-bromo-1-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)ethanone;2-O-[2-(3-bromo-5,7-dihydrobenzo[d][2]benzoxepin-9-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;2-O-tert-butyl 3-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;3,9-dibromo-5,7-dihydrobenzo[d][2]benzoxepine;bis(tributyl(1-ethoxyethenyl)stannane)
CID 159222780
2-O-tert-butyl 3-O-[2-oxo-2-[7-(trifluoromethylsulfonyloxy)-2,3-dihydro-1H-inden-4-yl]ethyl] 2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 145150346
1-O-tert-butyl 2-O-[2-[9-[2-(cyclopentanecarbonyloxy)acetyl]-5,7-dihydrobenzo[d][2]benzoxepin-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 67991444
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CID 90396714
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 69014564
2-O-[2-[6-[2-[(2S,3aS,6aS)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]-2-oxoethoxy]carbonylbiphenylen-2-yl]-2-oxoethyl] 1-O-tert-butyl (2S,3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1,2-dicarboxylate
CID 71262637

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 67991501) is 2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1C(=O)OCC(=O)c1ccc2c(c1)oc1cc(C(=O)COC(=O)C3CCCC3)ccc12.
What is the InChIKey of 2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is CMEGWGKWBDRHNO-BURCIIJTSA-N. The full InChI is InChI=1S/C34H37NO9/c1-34(2,3)44-33(40)35-23-11-8-22(14-23)30(35)32(39)42-18-27(37)21-10-13-25-24-12-9-20(15-28(24)43-29(25)16-21)26(36)17-41-31(38)19-6-4-5-7-19/h9-10,12-13,15-16,19,22-23,30H,4-8,11,14,17-18H2,1-3H3/t22-,23+,30-/m0/s1.
What are the key properties of 2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 603.67 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-[2-[7-[2-(cyclopentanecarbonyloxy)acetyl]dibenzofuran-3-yl]-2-oxoethyl] (1R,3S,4S)-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 67991501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).