3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate

C21H30N2O6 — CID 46933119

IUPAC3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate
SMILESCCOC(=O)C1=C(CC)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2N(C(=O)OC(C)C)N1C(=O)OC(C)C
InChIInChI=1S/C21H30N2O6/c1-7-13-16-14-9-10-15(18(16)17(13)19(24)27-8-2)23(21(26)29-12(5)6)22(14)20(25)28-11(3)4/h9-12,14-16,18H,7-8H2,1-6H3/t14-,15+,16+,18-/m0/s1
InChIKeyKVGGKKHKZCNTER-LHHMISFZSA-N
MW406.48 g/mol
LogP3.43
Rot. Bonds5

About 3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate

3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate (PubChem CID 46933119) has the molecular formula C21H30N2O6 and a molecular weight of 406.48 g/mol. Its IUPAC name is 3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate.

Molecular Properties

Compound Name3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate
PubChem CID46933119
Molecular FormulaC21H30N2O6
Molecular Weight406.48 g/mol
Exact Mass406.21
IUPAC Name3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate
SMILESCCOC(=O)C1=C(CC)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2N(C(=O)OC(C)C)N1C(=O)OC(C)C
InChIInChI=1S/C21H30N2O6/c1-7-13-16-14-9-10-15(18(16)17(13)19(24)27-8-2)23(21(26)29-12(5)6)22(14)20(25)28-11(3)4/h9-12,14-16,18H,7-8H2,1-6H3/t14-,15+,16+,18-/m0/s1
InChIKeyKVGGKKHKZCNTER-LHHMISFZSA-N
XLogP3.43
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

diethyl (1S,2S,3R,4S,5R,6S)-3,4-dibromo-7,8-diazatricyclo[4.2.2.02,5]dec-9-ene-7,8-dicarboxylate
CID 124846420
diethyl (1S,3S,4S,5R,8S,9S,10R)-11,12-diethylpentacyclo[6.4.0.02,5.03,10.04,9]dodeca-6,11-diene-6,7-dicarboxylate
CID 102419117
ethyl (1S,2R,5S,6R)-4-[(1S)-1-hydroxyethyl]tricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 122387210
dipropan-2-yl (1S,2R,9Z,10S,11R)-9-(2-ethoxy-2-oxoethylidene)-12,13-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7-triene-12,13-dicarboxylate
CID 102432938
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CID 118149585
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CID 101451881
propan-2-yl 4-amino-5-ethylthiophene-3-carboxylate
CID 13286152
propan-2-yl 5-amino-1-(4-ethoxycarbonylphenyl)triazole-4-carboxylate
CID 94940205
1-cyclopropylethyl ethyl carbonate
CID 173016533
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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate?
The IUPAC name of 3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate (CID 46933119) is 3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate.
What is the SMILES notation for 3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate?
The canonical SMILES for 3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate is CCOC(=O)C1=C(CC)[C@H]2[C@@H]1[C@H]1C=C[C@@H]2N(C(=O)OC(C)C)N1C(=O)OC(C)C.
What is the InChIKey of 3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate?
The InChIKey is KVGGKKHKZCNTER-LHHMISFZSA-N. The full InChI is InChI=1S/C21H30N2O6/c1-7-13-16-14-9-10-15(18(16)17(13)19(24)27-8-2)23(21(26)29-12(5)6)22(14)20(25)28-11(3)4/h9-12,14-16,18H,7-8H2,1-6H3/t14-,15+,16+,18-/m0/s1.
What are the key properties of 3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate?
3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate has a molecular weight of 406.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 7-O,8-O-dipropan-2-yl (1R,2S,5R,6S)-4-ethyl-7,8-diazatricyclo[4.2.2.02,5]deca-3,9-diene-3,7,8-tricarboxylate is sourced from PubChem (CID 46933119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).