dimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate

C13H14N2O6 — CID 12996644

IUPACdimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate
SMILESCOC(=O)c1nnc(C(=O)OC)c2c1[C@@H]1CCC[C@H]2OO1
InChIInChI=1S/C13H14N2O6/c1-18-12(16)10-8-6-4-3-5-7(21-20-6)9(8)11(15-14-10)13(17)19-2/h6-7H,3-5H2,1-2H3/t6-,7+
InChIKeyKSFSHWNZZGHCRU-KNVOCYPGSA-N
MW294.26 g/mol
LogP1.28
Rot. Bonds2

About dimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate

dimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate (PubChem CID 12996644) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is dimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate
PubChem CID12996644
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Namedimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate
SMILESCOC(=O)c1nnc(C(=O)OC)c2c1[C@@H]1CCC[C@H]2OO1
InChIInChI=1S/C13H14N2O6/c1-18-12(16)10-8-6-4-3-5-7(21-20-6)9(8)11(15-14-10)13(17)19-2/h6-7H,3-5H2,1-2H3/t6-,7+
InChIKeyKSFSHWNZZGHCRU-KNVOCYPGSA-N
XLogP1.28
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-1-methyl-4-(oxan-2-yl)pyrazole-3-carboxylate
CID 165485565
methyl 5-amino-4-cyclopentyl-1,2-oxazole-3-carboxylate
CID 105463948
dimethyl 2-(6-bicyclo[3.1.0]hexanyl)-1,3-oxazole-4,5-dicarboxylate
CID 102953604
methyl 3-amino-6-(oxolan-2-yl)pyrazine-2-carboxylate
CID 70098790
methyl 2-bromo-5-cyclopentyl-1,3-thiazole-4-carboxylate
CID 106510344
dimethyl 1,3,4-oxadiazole-2,5-dicarboxylate
CID 14088399
methyl 5-bromo-2-cyclopropyl-1,3-oxazole-4-carboxylate
CID 67453288
methyl 5-cyclopentyl-1-ethyltriazole-4-carboxylate
CID 165486545
methyl 3-amino-5-cyclopropyloxypyridine-2-carboxylate
CID 169231845
methyl 5-amino-2-cyclooctyl-1,3-thiazole-4-carboxylate
CID 103199596
(5R,7S)-1,4-bis(methoxycarbonyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7-dihydro-5H-cyclopenta[d]pyridazine-7-carboxylic acid
CID 70928481
methyl 5-amino-4-cyclohexyl-1-ethylpyrazole-3-carboxylate
CID 165486036

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate?
The IUPAC name of dimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate (CID 12996644) is dimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate.
What is the SMILES notation for dimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate?
The canonical SMILES for dimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate is COC(=O)c1nnc(C(=O)OC)c2c1[C@@H]1CCC[C@H]2OO1.
What is the InChIKey of dimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate?
The InChIKey is KSFSHWNZZGHCRU-KNVOCYPGSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-18-12(16)10-8-6-4-3-5-7(21-20-6)9(8)11(15-14-10)13(17)19-2/h6-7H,3-5H2,1-2H3/t6-,7+.
What are the key properties of dimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate?
dimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate has a molecular weight of 294.26 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,8S)-12,13-dioxa-4,5-diazatricyclo[6.3.2.02,7]trideca-2(7),3,5-triene-3,6-dicarboxylate is sourced from PubChem (CID 12996644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).