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

C34H39NO9 — CID 67991444

IUPAC1-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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COCc1cc(C(=O)COC(=O)C3CCCC3)ccc1-2
InChIInChI=1S/C34H39NO9/c1-34(2,3)44-33(40)35-14-6-9-28(35)32(39)43-20-30(37)23-11-13-27-25(16-23)18-41-17-24-15-22(10-12-26(24)27)29(36)19-42-31(38)21-7-4-5-8-21/h10-13,15-16,21,28H,4-9,14,17-20H2,1-3H3/t28-/m0/s1
InChIKeyZJKDNEIGHLCFLC-NDEPHWFRSA-N
MW605.68 g/mol
LogP5.43
Rot. Bonds8

About 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

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 (PubChem CID 67991444) has the molecular formula C34H39NO9 and a molecular weight of 605.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID67991444
Molecular FormulaC34H39NO9
Molecular Weight605.68 g/mol
Exact Mass605.26
IUPAC Name1-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
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COCc1cc(C(=O)COC(=O)C3CCCC3)ccc1-2
InChIInChI=1S/C34H39NO9/c1-34(2,3)44-33(40)35-14-6-9-28(35)32(39)43-20-30(37)23-11-13-27-25(16-23)18-41-17-24-15-22(10-12-26(24)27)29(36)19-42-31(38)21-7-4-5-8-21/h10-13,15-16,21,28H,4-9,14,17-20H2,1-3H3/t28-/m0/s1
InChIKeyZJKDNEIGHLCFLC-NDEPHWFRSA-N
XLogP5.43
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.68
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ccc2c(c1)COCc1cc(C(=O)COC(=O)C3CCCC3)ccc1-2.
What is the InChIKey of 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?
The InChIKey is ZJKDNEIGHLCFLC-NDEPHWFRSA-N. The full InChI is InChI=1S/C34H39NO9/c1-34(2,3)44-33(40)35-14-6-9-28(35)32(39)43-20-30(37)23-11-13-27-25(16-23)18-41-17-24-15-22(10-12-26(24)27)29(36)19-42-31(38)21-7-4-5-8-21/h10-13,15-16,21,28H,4-9,14,17-20H2,1-3H3/t28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 605.68 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67991444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).