bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate

C38H50N2O10 — CID 122234965

IUPACbis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate
SMILESCC(C)(C)OC(=O)Oc1ccc(CCOC(=O)C2(C(=O)OCCc3ccc(OC(=O)OC(C)(C)C)cc3)N3CCCN4CCCCCC432)cc1
InChIInChI=1S/C38H50N2O10/c1-35(2,3)49-33(43)47-29-15-11-27(12-16-29)19-25-45-31(41)38(37-21-8-7-9-22-39(37)23-10-24-40(37)38)32(42)46-26-20-28-13-17-30(18-14-28)48-34(44)50-36(4,5)6/h11-18H,7-10,19-26H2,1-6H3
InChIKeyRRTIYSMOSGDGQS-UHFFFAOYSA-N
MW694.82 g/mol
LogP6.22
Rot. Bonds10

About bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate

bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate (PubChem CID 122234965) has the molecular formula C38H50N2O10 and a molecular weight of 694.82 g/mol. Its IUPAC name is bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate.

Molecular Properties

Compound Namebis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate
PubChem CID122234965
Molecular FormulaC38H50N2O10
Molecular Weight694.82 g/mol
Exact Mass694.35
IUPAC Namebis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate
SMILESCC(C)(C)OC(=O)Oc1ccc(CCOC(=O)C2(C(=O)OCCc3ccc(OC(=O)OC(C)(C)C)cc3)N3CCCN4CCCCCC432)cc1
InChIInChI=1S/C38H50N2O10/c1-35(2,3)49-33(43)47-29-15-11-27(12-16-29)19-25-45-31(41)38(37-21-8-7-9-22-39(37)23-10-24-40(37)38)32(42)46-26-20-28-13-17-30(18-14-28)48-34(44)50-36(4,5)6/h11-18H,7-10,19-26H2,1-6H3
InChIKeyRRTIYSMOSGDGQS-UHFFFAOYSA-N
XLogP6.22
TPSA129.91 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500694.82
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[4-(3-amino-3-oxopropyl)phenyl] tert-butyl carbonate
CID 142840063
tert-butyl (4-butylphenyl) carbonate
CID 22625486
tert-butyl [4-[3-[5-[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propoxy]hexa-1,5-dien-2-yloxy]propyl]phenyl] carbonate
CID 123447556
bis[3-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]propyl] 2-ethyl-3-propylcyclopropane-1,1-dicarboxylate;ethane
CID 144696874
tert-butyl (4-iodophenyl) carbonate
CID 22345872
tert-butyl (4-hydroxyphenyl) carbonate
CID 22345869
[4-[2-(4-methylphenoxy)carbonyloxyethyl]phenyl] acetate
CID 122492472
tert-butyl [4-(1-methylcyclohex-2-en-1-yl)phenyl] carbonate;tert-butyl [4-(1-methylcyclohexyl)phenyl] carbonate
CID 158452635
tert-butyl [4-[2-methyl-2-(thiolan-1-ium-1-yl)propanoyl]phenyl] carbonate
CID 23535053
tert-butyl 1-piperidin-1-ylcyclohexane-1-carboxylate
CID 174921229
tert-butyl (4-fluorophenyl) carbonate
CID 67162624
[4-[2-[4-[1,1-bis[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl]phenyl]propan-2-yl]phenyl] tert-butyl carbonate
CID 59938996

Frequently Asked Questions

What is the IUPAC name of bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate?
The IUPAC name of bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate (CID 122234965) is bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate.
What is the SMILES notation for bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate?
The canonical SMILES for bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate is CC(C)(C)OC(=O)Oc1ccc(CCOC(=O)C2(C(=O)OCCc3ccc(OC(=O)OC(C)(C)C)cc3)N3CCCN4CCCCCC432)cc1.
What is the InChIKey of bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate?
The InChIKey is RRTIYSMOSGDGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N2O10/c1-35(2,3)49-33(43)47-29-15-11-27(12-16-29)19-25-45-31(41)38(37-21-8-7-9-22-39(37)23-10-24-40(37)38)32(42)46-26-20-28-13-17-30(18-14-28)48-34(44)50-36(4,5)6/h11-18H,7-10,19-26H2,1-6H3.
What are the key properties of bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate?
bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate has a molecular weight of 694.82 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]ethyl] 3,7-diazatricyclo[5.5.0.01,3]dodecane-2,2-dicarboxylate is sourced from PubChem (CID 122234965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).