tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane

C19H27ClFN3O3 — CID 158018602

IUPACtert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)c1cc(F)cnc1Cl)C2
InChIInChI=1S/C18H23ClFN3O3.CH4/c1-18(2,3)26-17(25)23-12-4-5-13(23)8-11(7-12)22-16(24)14-6-10(20)9-21-15(14)19;/h6,9,11-13H,4-5,7-8H2,1-3H3,(H,22,24);1H4/t11?,12-,13+;
InChIKeyFFUAYBCIEFBWCZ-XCJHQLQTSA-N
MW399.89 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane

tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane (PubChem CID 158018602) has the molecular formula C19H27ClFN3O3 and a molecular weight of 399.89 g/mol. Its IUPAC name is tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane.

Molecular Properties

Compound Nametert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane
PubChem CID158018602
Molecular FormulaC19H27ClFN3O3
Molecular Weight399.89 g/mol
Exact Mass399.17
IUPAC Nametert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane
SMILESC.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)c1cc(F)cnc1Cl)C2
InChIInChI=1S/C18H23ClFN3O3.CH4/c1-18(2,3)26-17(25)23-12-4-5-13(23)8-11(7-12)22-16(24)14-6-10(20)9-21-15(14)19;/h6,9,11-13H,4-5,7-8H2,1-3H3,(H,22,24);1H4/t11?,12-,13+;
InChIKeyFFUAYBCIEFBWCZ-XCJHQLQTSA-N
XLogP4.17
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.89
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane?
The IUPAC name of tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane (CID 158018602) is tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane.
What is the SMILES notation for tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane?
The canonical SMILES for tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane is C.CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(NC(=O)c1cc(F)cnc1Cl)C2.
What is the InChIKey of tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane?
The InChIKey is FFUAYBCIEFBWCZ-XCJHQLQTSA-N. The full InChI is InChI=1S/C18H23ClFN3O3.CH4/c1-18(2,3)26-17(25)23-12-4-5-13(23)8-11(7-12)22-16(24)14-6-10(20)9-21-15(14)19;/h6,9,11-13H,4-5,7-8H2,1-3H3,(H,22,24);1H4/t11?,12-,13+;.
What are the key properties of tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane?
tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane has a molecular weight of 399.89 g/mol, XLogP of 4.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane is sourced from PubChem (CID 158018602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).