tert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H19ClN2O2 — CID 11808958

IUPACtert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C=C(c3ccc(Cl)nc3)[C@H]1C2
InChIInChI=1S/C16H19ClN2O2/c1-16(2,3)21-15(20)19-9-10-6-12(13(19)7-10)11-4-5-14(17)18-8-11/h4-6,8,10,13H,7,9H2,1-3H3/t10-,13-/m1/s1
InChIKeyNEMHWFSETCBMDQ-ZWNOBZJWSA-N
MW306.79 g/mol
LogP3.76
Rot. Bonds1

About tert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate

tert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 11808958) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is tert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID11808958
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Nametert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C=C(c3ccc(Cl)nc3)[C@H]1C2
InChIInChI=1S/C16H19ClN2O2/c1-16(2,3)21-15(20)19-9-10-6-12(13(19)7-10)11-4-5-14(17)18-8-11/h4-6,8,10,13H,7,9H2,1-3H3/t10-,13-/m1/s1
InChIKeyNEMHWFSETCBMDQ-ZWNOBZJWSA-N
XLogP3.76
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of tert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 11808958) is tert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C=C(c3ccc(Cl)nc3)[C@H]1C2.
What is the InChIKey of tert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is NEMHWFSETCBMDQ-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-16(2,3)21-15(20)19-9-10-6-12(13(19)7-10)11-4-5-14(17)18-8-11/h4-6,8,10,13H,7,9H2,1-3H3/t10-,13-/m1/s1.
What are the key properties of tert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate?
tert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 306.79 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 11808958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).