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

C10H13NO4 — CID 101415525

IUPACdimethyl (1R,2S,3S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2C=C[C@@H]1N2
InChIInChI=1S/C10H13NO4/c1-14-9(12)7-5-3-4-6(11-5)8(7)10(13)15-2/h3-8,11H,1-2H3/t5-,6+,7-,8-/m1/s1
InChIKeyKSNPPYWGGFQPRH-ULAWRXDQSA-N
MW211.22 g/mol
LogP-0.52
Rot. Bonds2

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

dimethyl (1R,2S,3S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 101415525) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is dimethyl (1R,2S,3S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2S,3S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID101415525
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namedimethyl (1R,2S,3S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2C=C[C@@H]1N2
InChIInChI=1S/C10H13NO4/c1-14-9(12)7-5-3-4-6(11-5)8(7)10(13)15-2/h3-8,11H,1-2H3/t5-,6+,7-,8-/m1/s1
InChIKeyKSNPPYWGGFQPRH-ULAWRXDQSA-N
XLogP-0.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,4S)-2,2,5,5-tetramethyl-4-[(2,6,6-trimethyl-2,5-dihydro-1H-pyridin-5-yl)selanylmethyl]pyrrolidine-3-carboxylate
CID 139264824
Methyl 1,4-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 21188414
Dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 86270756
Dimethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 86270759
4-Oxa-10-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 117705250
Methyl 1,2,3,4,5,7a-hexahydroisoindole-3a-carboxylate
CID 141000664
Dimethyl 1-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497969
Dimethyl 5-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497971
Dimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497972
Dimethyl 1-chloro-2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497973
Dimethyl 2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497974
Dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497976

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2S,3S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2S,3S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 101415525) is dimethyl (1R,2S,3S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2S,3S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2S,3S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)[C@H]1[C@H](C(=O)OC)[C@H]2C=C[C@@H]1N2.
What is the InChIKey of dimethyl (1R,2S,3S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is KSNPPYWGGFQPRH-ULAWRXDQSA-N. The full InChI is InChI=1S/C10H13NO4/c1-14-9(12)7-5-3-4-6(11-5)8(7)10(13)15-2/h3-8,11H,1-2H3/t5-,6+,7-,8-/m1/s1.
What are the key properties of dimethyl (1R,2S,3S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (1R,2S,3S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 211.22 g/mol, XLogP of -0.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2S,3S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 101415525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).