tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate

C16H19ClN2O3 — CID 11290241

IUPACtert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C(=O)[C@@H]2c1ccc(Cl)nc1
InChIInChI=1S/C16H19ClN2O3/c1-16(2,3)22-15(21)19-10-5-6-11(19)14(20)13(10)9-4-7-12(17)18-8-9/h4,7-8,10-11,13H,5-6H2,1-3H3/t10-,11+,13-/m1/s1
InChIKeyBNJQIGRRDZHLBB-NTZNESFSSA-N
MW322.79 g/mol
LogP3.17
Rot. Bonds1

About tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 11290241) has the molecular formula C16H19ClN2O3 and a molecular weight of 322.79 g/mol. Its IUPAC name is tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID11290241
Molecular FormulaC16H19ClN2O3
Molecular Weight322.79 g/mol
Exact Mass322.11
IUPAC Nametert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C(=O)[C@@H]2c1ccc(Cl)nc1
InChIInChI=1S/C16H19ClN2O3/c1-16(2,3)22-15(21)19-10-5-6-11(19)14(20)13(10)9-4-7-12(17)18-8-9/h4,7-8,10-11,13H,5-6H2,1-3H3/t10-,11+,13-/m1/s1
InChIKeyBNJQIGRRDZHLBB-NTZNESFSSA-N
XLogP3.17
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.79
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10859827
tert-butyl 3-(6-chloro-3-pyridinyl)-2-oxopyrrolidine-1-carboxylate
CID 118348145
7-O-tert-butyl 2-O-methyl (1R,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 126969683
7-O-tert-butyl 2-O-methyl (1S,2S,4R)-3-oxo-7-azabicyclo[2.2.1]heptane-2,7-dicarboxylate
CID 124583724
tert-butyl (1'R,4'S,6'S)-6'-(6-chloro-3-pyridinyl)spiro[1,3-dioxolane-2,2'-7-azabicyclo[2.2.1]heptane]-7'-carboxylate
CID 11417270
tert-butyl (1R,2R,4S)-2-(6-fluoro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10732393
tert-butyl 2-(6-iodo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 59737022
1-[2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptan-7-yl]ethanone
CID 15161196
methyl (1S,2S,4R)-2-(6-chloro-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 102123810
tert-butyl 3-[(6-chloro-3-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 86696181
tert-butyl (3S,4R)-4-[(6-chloro-3-pyridinyl)methyl]-3-hydroxypiperidine-1-carboxylate
CID 175662196
tert-butyl (1R,4S)-6-(6-chloro-3-pyridinyl)-2-azabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11808958

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 11290241) is tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1C(=O)[C@@H]2c1ccc(Cl)nc1.
What is the InChIKey of tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is BNJQIGRRDZHLBB-NTZNESFSSA-N. The full InChI is InChI=1S/C16H19ClN2O3/c1-16(2,3)22-15(21)19-10-5-6-11(19)14(20)13(10)9-4-7-12(17)18-8-9/h4,7-8,10-11,13H,5-6H2,1-3H3/t10-,11+,13-/m1/s1.
What are the key properties of tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 322.79 g/mol, XLogP of 3.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,4S)-2-(6-chloro-3-pyridinyl)-3-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 11290241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).