diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate

C16H22N2O4 — CID 98556516

IUPACdiethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate
SMILESCCOC(=O)N1[C@@H]2C3C4[C@H]5CC[C@H]4[C@@H]2[C@H]5[C@H]3N1C(=O)OCC
InChIInChI=1S/C16H22N2O4/c1-3-21-15(19)17-13-10-7-5-6-8-9(7)12(13)14(11(8)10)18(17)16(20)22-4-2/h7-14H,3-6H2,1-2H3/t7-,8-,9?,10-,11+,12?,13+,14-/m1/s1
InChIKeyMFDVAYPGNFQHCU-SNDFPQCMSA-N
MW306.36 g/mol
LogP2.10
Rot. Bonds2

About diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate

diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate (PubChem CID 98556516) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate
PubChem CID98556516
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namediethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate
SMILESCCOC(=O)N1[C@@H]2C3C4[C@H]5CC[C@H]4[C@@H]2[C@H]5[C@H]3N1C(=O)OCC
InChIInChI=1S/C16H22N2O4/c1-3-21-15(19)17-13-10-7-5-6-8-9(7)12(13)14(11(8)10)18(17)16(20)22-4-2/h7-14H,3-6H2,1-2H3/t7-,8-,9?,10-,11+,12?,13+,14-/m1/s1
InChIKeyMFDVAYPGNFQHCU-SNDFPQCMSA-N
XLogP2.10
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate?
The IUPAC name of diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate (CID 98556516) is diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate.
What is the SMILES notation for diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate?
The canonical SMILES for diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate is CCOC(=O)N1[C@@H]2C3C4[C@H]5CC[C@H]4[C@@H]2[C@H]5[C@H]3N1C(=O)OCC.
What is the InChIKey of diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate?
The InChIKey is MFDVAYPGNFQHCU-SNDFPQCMSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-3-21-15(19)17-13-10-7-5-6-8-9(7)12(13)14(11(8)10)18(17)16(20)22-4-2/h7-14H,3-6H2,1-2H3/t7-,8-,9?,10-,11+,12?,13+,14-/m1/s1.
What are the key properties of diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate?
diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,4S,7R,8S,9R,10R)-5,6-diazapentacyclo[6.4.0.02,10.03,7.04,9]dodecane-5,6-dicarboxylate is sourced from PubChem (CID 98556516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).