dimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C17H20N2O4 — CID 135011336

IUPACdimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCNc1cccnc1C12C=CC(C1)[C@H](C(=O)OC)[C@H]2C(=O)OC
InChIInChI=1S/C17H20N2O4/c1-18-11-5-4-8-19-14(11)17-7-6-10(9-17)12(15(20)22-2)13(17)16(21)23-3/h4-8,10,12-13,18H,9H2,1-3H3/t10?,12-,13-,17?/m0/s1
InChIKeyQGZSDFQDPQKRKL-RILABDALSA-N
MW316.36 g/mol
LogP1.53
Rot. Bonds4

About dimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 135011336) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is dimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID135011336
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Namedimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCNc1cccnc1C12C=CC(C1)[C@H](C(=O)OC)[C@H]2C(=O)OC
InChIInChI=1S/C17H20N2O4/c1-18-11-5-4-8-19-14(11)17-7-6-10(9-17)12(15(20)22-2)13(17)16(21)23-3/h4-8,10,12-13,18H,9H2,1-3H3/t10?,12-,13-,17?/m0/s1
InChIKeyQGZSDFQDPQKRKL-RILABDALSA-N
XLogP1.53
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 135011336) is dimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CNc1cccnc1C12C=CC(C1)[C@H](C(=O)OC)[C@H]2C(=O)OC.
What is the InChIKey of dimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is QGZSDFQDPQKRKL-RILABDALSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-18-11-5-4-8-19-14(11)17-7-6-10(9-17)12(15(20)22-2)13(17)16(21)23-3/h4-8,10,12-13,18H,9H2,1-3H3/t10?,12-,13-,17?/m0/s1.
What are the key properties of dimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 316.36 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,3S)-1-[3-(methylamino)-2-pyridinyl]bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 135011336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).