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

C14H21NO4 — CID 101415523

IUPACdiethyl (1R,2S,3S,4S)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)OCC)[C@]2(C)C=C[C@@]1(C)N2
InChIInChI=1S/C14H21NO4/c1-5-18-11(16)9-10(12(17)19-6-2)14(4)8-7-13(9,3)15-14/h7-10,15H,5-6H2,1-4H3/t9-,10-,13-,14+/m1/s1
InChIKeyFRVOCDKZQKVHLL-MHWZDGSBSA-N
MW267.32 g/mol
LogP1.04
Rot. Bonds4

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

diethyl (1R,2S,3S,4S)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 101415523) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is diethyl (1R,2S,3S,4S)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (1R,2S,3S,4S)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID101415523
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Namediethyl (1R,2S,3S,4S)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCOC(=O)[C@H]1[C@H](C(=O)OCC)[C@]2(C)C=C[C@@]1(C)N2
InChIInChI=1S/C14H21NO4/c1-5-18-11(16)9-10(12(17)19-6-2)14(4)8-7-13(9,3)15-14/h7-10,15H,5-6H2,1-4H3/t9-,10-,13-,14+/m1/s1
InChIKeyFRVOCDKZQKVHLL-MHWZDGSBSA-N
XLogP1.04
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 51.04
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 diethyl (1R,2S,3S,4S)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of diethyl (1R,2S,3S,4S)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 101415523) is diethyl (1R,2S,3S,4S)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for diethyl (1R,2S,3S,4S)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for diethyl (1R,2S,3S,4S)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCOC(=O)[C@H]1[C@H](C(=O)OCC)[C@]2(C)C=C[C@@]1(C)N2.
What is the InChIKey of diethyl (1R,2S,3S,4S)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is FRVOCDKZQKVHLL-MHWZDGSBSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-18-11(16)9-10(12(17)19-6-2)14(4)8-7-13(9,3)15-14/h7-10,15H,5-6H2,1-4H3/t9-,10-,13-,14+/m1/s1.
What are the key properties of diethyl (1R,2S,3S,4S)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
diethyl (1R,2S,3S,4S)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 267.32 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (1R,2S,3S,4S)-1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 101415523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).