methyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

C15H16ClN3O3 — CID 162717545

IUPACmethyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](Nc2cc(Cl)ncc2C(N)=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H16ClN3O3/c1-22-15(21)12-7-2-3-8(4-7)13(12)19-10-5-11(16)18-6-9(10)14(17)20/h2-3,5-8,12-13H,4H2,1H3,(H2,17,20)(H,18,19)/t7-,8+,12+,13-/m1/s1
InChIKeyFHYDVUWIYZJIRF-BOOASOPXSA-N
MW321.76 g/mol
LogP1.61
Rot. Bonds4

About methyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate

methyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 162717545) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is methyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID162717545
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC Namemethyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](Nc2cc(Cl)ncc2C(N)=O)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C15H16ClN3O3/c1-22-15(21)12-7-2-3-8(4-7)13(12)19-10-5-11(16)18-6-9(10)14(17)20/h2-3,5-8,12-13H,4H2,1H3,(H2,17,20)(H,18,19)/t7-,8+,12+,13-/m1/s1
InChIKeyFHYDVUWIYZJIRF-BOOASOPXSA-N
XLogP1.61
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of methyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 162717545) is methyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for methyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is COC(=O)[C@@H]1[C@H](Nc2cc(Cl)ncc2C(N)=O)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of methyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is FHYDVUWIYZJIRF-BOOASOPXSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-22-15(21)12-7-2-3-8(4-7)13(12)19-10-5-11(16)18-6-9(10)14(17)20/h2-3,5-8,12-13H,4H2,1H3,(H2,17,20)(H,18,19)/t7-,8+,12+,13-/m1/s1.
What are the key properties of methyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate?
methyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 321.76 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2S,3R,4R)-3-[(5-carbamoyl-2-chloro-4-pyridinyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 162717545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).