tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

C16H22ClN3O2 — CID 118876575

IUPACtert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(Nc3ccc(Cl)cn3)C1C2
InChIInChI=1S/C16H22ClN3O2/c1-16(2,3)22-15(21)20-9-10-6-12(13(20)7-10)19-14-5-4-11(17)8-18-14/h4-5,8,10,12-13H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyRCFMMKAGBSPCPJ-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.54
Rot. Bonds2

About tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 118876575) has the molecular formula C16H22ClN3O2 and a molecular weight of 323.82 g/mol. Its IUPAC name is tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID118876575
Molecular FormulaC16H22ClN3O2
Molecular Weight323.82 g/mol
Exact Mass323.14
IUPAC Nametert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(Nc3ccc(Cl)cn3)C1C2
InChIInChI=1S/C16H22ClN3O2/c1-16(2,3)22-15(21)20-9-10-6-12(13(20)7-10)19-14-5-4-11(17)8-18-14/h4-5,8,10,12-13H,6-7,9H2,1-3H3,(H,18,19)
InChIKeyRCFMMKAGBSPCPJ-UHFFFAOYSA-N
XLogP3.54
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,4S,6R)-6-[(5-methylpyrazin-2-yl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118876849
6-[(5-methoxy-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 150357745
tert-butyl 7-[[(5-chloro-2-pyridinyl)amino]methyl]-6-azaspiro[2.5]octane-6-carboxylate
CID 67497681
tert-butyl (1S,2R,4R)-2-[[5-(difluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 118867992
tert-butyl (1R,4S,6S)-6-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 124710459
(1R,4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.2.1]heptane-6-carboxylic acid
CID 90413111
[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(5-methyl-3-pyrimidin-2-yl-2-pyridinyl)methanone
CID 126745403
[6-[(5-methyl-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptan-2-yl]-(2-pyridin-2-ylphenyl)methanone
CID 126745539
tert-butyl 6-[[6-amino-5-(4-formamidobenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170191137
tert-butyl 6-[[6-amino-5-(4-phenylsulfanylbenzenecarboximidoyl)pyrimidin-4-yl]amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 170191087
methyl 5-[[2-[6-(triazol-2-yl)cyclohexa-2,4-diene-1-carbonyl]-2-azabicyclo[2.2.1]heptan-6-yl]amino]pyrazine-2-carboxylate
CID 170242347
tert-butyl N-[1-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]piperidin-4-yl]carbamate
CID 55736744

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 118876575) is tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1CC2CC(Nc3ccc(Cl)cn3)C1C2.
What is the InChIKey of tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RCFMMKAGBSPCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3O2/c1-16(2,3)22-15(21)20-9-10-6-12(13(20)7-10)19-14-5-4-11(17)8-18-14/h4-5,8,10,12-13H,6-7,9H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 323.82 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(5-chloro-2-pyridinyl)amino]-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 118876575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).