tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H27FN2O2 — CID 113356271

IUPACtert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cccc(NC2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C19H27FN2O2/c1-12-6-5-7-16(17(12)20)21-13-10-14-8-9-15(11-13)22(14)18(23)24-19(2,3)4/h5-7,13-15,21H,8-11H2,1-4H3
InChIKeyGNFIDKNKUVALDJ-UHFFFAOYSA-N
MW334.44 g/mol
LogP4.48
Rot. Bonds2

About tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 113356271) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID113356271
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Nametert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1cccc(NC2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1F
InChIInChI=1S/C19H27FN2O2/c1-12-6-5-7-16(17(12)20)21-13-10-14-8-9-15(11-13)22(14)18(23)24-19(2,3)4/h5-7,13-15,21H,8-11H2,1-4H3
InChIKeyGNFIDKNKUVALDJ-UHFFFAOYSA-N
XLogP4.48
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-(2-propylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232453
tert-butyl 3-[(6-chloro-4-methyl-3-pyridinyl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 114256365
tert-butyl 3-(2,4-dibromoanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113232452
tert-butyl (1S,5S)-3-(methylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98122671
tert-butyl 3-(thiophen-3-ylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 66350564
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl (1S,5S)-3-hydrazinyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58338154
tert-butyl 3-[2-(2-fluorophenyl)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 75416745
tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58998512
tert-butyl 3-[(2-ethylphenyl)methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 113239400
tert-butyl 3-(2,3,4,5,6-pentafluorobenzoyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949736
tert-butyl 3-[(2,6-dimethylphenyl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171962121

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 113356271) is tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1cccc(NC2CC3CCC(C2)N3C(=O)OC(C)(C)C)c1F.
What is the InChIKey of tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is GNFIDKNKUVALDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-12-6-5-7-16(17(12)20)21-13-10-14-8-9-15(11-13)22(14)18(23)24-19(2,3)4/h5-7,13-15,21H,8-11H2,1-4H3.
What are the key properties of tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 334.44 g/mol, XLogP of 4.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-fluoro-3-methylanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 113356271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).