tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H28FNO3 — CID 171948039

IUPACtert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc(CC(=O)C2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C21H28FNO3/c1-13-5-6-14(9-18(13)22)10-19(24)15-11-16-7-8-17(12-15)23(16)20(25)26-21(2,3)4/h5-6,9,15-17H,7-8,10-12H2,1-4H3
InChIKeyXOVYRTKPINULIW-UHFFFAOYSA-N
MW361.46 g/mol
LogP4.42
Rot. Bonds3

About tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171948039) has the molecular formula C21H28FNO3 and a molecular weight of 361.46 g/mol. Its IUPAC name is tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171948039
Molecular FormulaC21H28FNO3
Molecular Weight361.46 g/mol
Exact Mass361.21
IUPAC Nametert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCc1ccc(CC(=O)C2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C21H28FNO3/c1-13-5-6-14(9-18(13)22)10-19(24)15-11-16-7-8-17(12-15)23(16)20(25)26-21(2,3)4/h5-6,9,15-17H,7-8,10-12H2,1-4H3
InChIKeyXOVYRTKPINULIW-UHFFFAOYSA-N
XLogP4.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171948039) is tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is Cc1ccc(CC(=O)C2CC3CCC(C2)N3C(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is XOVYRTKPINULIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO3/c1-13-5-6-14(9-18(13)22)10-19(24)15-11-16-7-8-17(12-15)23(16)20(25)26-21(2,3)4/h5-6,9,15-17H,7-8,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 361.46 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171948039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).