dimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C12H17NO4 — CID 101415522

IUPACdimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@]2(C)C=C[C@@]1(C)N2
InChIInChI=1S/C12H17NO4/c1-11-5-6-12(2,13-11)8(10(15)17-4)7(11)9(14)16-3/h5-8,13H,1-4H3/t7-,8-,11-,12+/m1/s1
InChIKeyZNDUGQFYFOTODN-VNOQCFOKSA-N
MW239.27 g/mol
LogP0.26
Rot. Bonds2

About dimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 101415522) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is dimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID101415522
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namedimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@]2(C)C=C[C@@]1(C)N2
InChIInChI=1S/C12H17NO4/c1-11-5-6-12(2,13-11)8(10(15)17-4)7(11)9(14)16-3/h5-8,13H,1-4H3/t7-,8-,11-,12+/m1/s1
InChIKeyZNDUGQFYFOTODN-VNOQCFOKSA-N
XLogP0.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 101415522) is dimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@H]1[C@H](C(=O)OC)[C@]2(C)C=C[C@@]1(C)N2.
What is the InChIKey of dimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is ZNDUGQFYFOTODN-VNOQCFOKSA-N. The full InChI is InChI=1S/C12H17NO4/c1-11-5-6-12(2,13-11)8(10(15)17-4)7(11)9(14)16-3/h5-8,13H,1-4H3/t7-,8-,11-,12+/m1/s1.
What are the key properties of dimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 239.27 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2S,3S,4R)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 101415522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).