tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C18H26ClN3O2 — CID 114256365

IUPACtert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(Cl)ncc1NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClN3O2/c1-11-7-16(19)20-10-15(11)21-12-8-13-5-6-14(9-12)22(13)17(23)24-18(2,3)4/h7,10,12-14,21H,5-6,8-9H2,1-4H3
InChIKeyCKZVBKUHSYJERB-UHFFFAOYSA-N
MW351.88 g/mol
LogP4.39
Rot. Bonds2

About tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 114256365) has the molecular formula C18H26ClN3O2 and a molecular weight of 351.88 g/mol. Its IUPAC name is tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID114256365
Molecular FormulaC18H26ClN3O2
Molecular Weight351.88 g/mol
Exact Mass351.17
IUPAC Nametert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cc(Cl)ncc1NC1CC2CCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H26ClN3O2/c1-11-7-16(19)20-10-15(11)21-12-8-13-5-6-14(9-12)22(13)17(23)24-18(2,3)4/h7,10,12-14,21H,5-6,8-9H2,1-4H3
InChIKeyCKZVBKUHSYJERB-UHFFFAOYSA-N
XLogP4.39
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.88
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113356271
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452
methyl 7-chloro-5-[[8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,6-naphthyridine-3-carboxylate
CID 140802134
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl (1R,5S)-3-[(2-chloro-5-fluoropyridine-3-carbonyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate;methane
CID 158018602
tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232453
tert-butyl 4-[(5-amino-2-chloro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 163220289
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl 3-[amino-[6-chloro-4-(cyclopropylamino)pyridine-3-carboximidoyl]sulfanylmethylidene]-8-aza-3-azoniabicyclo[3.2.1]octane-8-carboxylate
CID 167474626
tert-butyl 3-[[6-chloro-4-[3-hydroxypropyl(methyl)amino]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 168845885
tert-butyl 3-(thiophen-3-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 66350564
tert-butyl (1S,5R)-3-[(4-acetyl-5-chloro-2-pyridinyl)oxy]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70661646

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 114256365) is tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cc(Cl)ncc1NC1CC2CCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is CKZVBKUHSYJERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN3O2/c1-11-7-16(19)20-10-15(11)21-12-8-13-5-6-14(9-12)22(13)17(23)24-18(2,3)4/h7,10,12-14,21H,5-6,8-9H2,1-4H3.
What are the key properties of tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 351.88 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 114256365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).