tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C20H26ClNO3 — CID 69446830

IUPACtert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(CC(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C20H26ClNO3/c1-20(2,3)25-19(24)22-16-8-9-17(22)11-13(10-16)12-18(23)14-4-6-15(21)7-5-14/h4-7,13,16-17H,8-12H2,1-3H3/t13?,16-,17+
InChIKeyFDAVULHJXBPLEQ-FUCXHRTASA-N
MW363.89 g/mol
LogP5.09
Rot. Bonds3

About tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 69446830) has the molecular formula C20H26ClNO3 and a molecular weight of 363.89 g/mol. Its IUPAC name is tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID69446830
Molecular FormulaC20H26ClNO3
Molecular Weight363.89 g/mol
Exact Mass363.16
IUPAC Nametert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(CC(=O)c1ccc(Cl)cc1)C2
InChIInChI=1S/C20H26ClNO3/c1-20(2,3)25-19(24)22-16-8-9-17(22)11-13(10-16)12-18(23)14-4-6-15(21)7-5-14/h4-7,13,16-17H,8-12H2,1-3H3/t13?,16-,17+
InChIKeyFDAVULHJXBPLEQ-FUCXHRTASA-N
XLogP5.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.89
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,5S)-3-(4-chlorophenoxy)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 138623951
2-[(1S,5S)-8-[(2-methylpropan-2-yl)oxycarbonyl]-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 98126153
tert-butyl (1R,5R)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043302
tert-butyl (1R,5S)-3-[(6-chloropyridazin-3-yl)methyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 158280915
tert-butyl (1S,5R)-3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 144814755
tert-butyl 4-[2-oxo-2-(4-propan-2-ylphenyl)ethyl]piperidine-1-carboxylate
CID 90815171
tert-butyl 3-(2-methoxyethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 68911164
tert-butyl 3-[(4-methylphenyl)sulfonyloxymethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 87603918
tert-butyl (5R)-3-formyl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 170038302
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
tert-butyl 4-[2-(3-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 68676536
tert-butyl 3-[2-(2,3,6-trifluorophenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171941437

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 69446830) is tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@H]1CC(CC(=O)c1ccc(Cl)cc1)C2.
What is the InChIKey of tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FDAVULHJXBPLEQ-FUCXHRTASA-N. The full InChI is InChI=1S/C20H26ClNO3/c1-20(2,3)25-19(24)22-16-8-9-17(22)11-13(10-16)12-18(23)14-4-6-15(21)7-5-14/h4-7,13,16-17H,8-12H2,1-3H3/t13?,16-,17+.
What are the key properties of tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 363.89 g/mol, XLogP of 5.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,5R)-3-[2-(4-chlorophenyl)-2-oxoethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 69446830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).