[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate

C17H22ClNO2 — CID 71093939

IUPAC[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C
InChIInChI=1S/C17H22ClNO2/c1-11(20)21-10-16-15(12-3-5-13(18)6-4-12)9-14-7-8-17(16)19(14)2/h3-6,14-17H,7-10H2,1-2H3/t14-,15-,16+,17?/m1/s1
InChIKeyLKXPYHDBSMJOIS-VPSFDDGASA-N
MW307.82 g/mol
LogP3.47
Rot. Bonds3

About [(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate

[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate (PubChem CID 71093939) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is [(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate
PubChem CID71093939
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Name[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C
InChIInChI=1S/C17H22ClNO2/c1-11(20)21-10-16-15(12-3-5-13(18)6-4-12)9-14-7-8-17(16)19(14)2/h3-6,14-17H,7-10H2,1-2H3/t14-,15-,16+,17?/m1/s1
InChIKeyLKXPYHDBSMJOIS-VPSFDDGASA-N
XLogP3.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate with MolForge

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Related Compounds

[(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl methyl carbonate
CID 59919556
(3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbohydrazide
CID 59919631
(1R,2S,3S,5S)-2-butyl-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane
CID 10085686
methyl (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 644015
(1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbaldehyde
CID 10015643
cyclopropyl (3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 71095069
[8-methyl-3-(4-methylphenyl)-8-azabicyclo[3.2.1]octan-2-yl]methanamine
CID 10131071
[(2R)-1-(18F)fluoropropan-2-yl] (1R,2S,3S,5S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 10497263
(1R,2R,3S,5S)-8-methyl-3-(4-methylphenyl)-2-propyl-8-azabicyclo[3.2.1]octane
CID 101073081
[4-(4-chlorophenyl)-1-methylpiperidin-3-yl]methyl acetate
CID 22649568
(2S,3S)-3-(4-chlorophenyl)-N-[4-[[(2R,3S)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carbonyl]amino]phenyl]-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxamide
CID 46226543
2-[(2S,3R)-3-(4-fluorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetic acid
CID 68961064

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate?
The IUPAC name of [(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate (CID 71093939) is [(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate.
What is the SMILES notation for [(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate?
The canonical SMILES for [(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate is CC(=O)OC[C@@H]1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C.
What is the InChIKey of [(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate?
The InChIKey is LKXPYHDBSMJOIS-VPSFDDGASA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-11(20)21-10-16-15(12-3-5-13(18)6-4-12)9-14-7-8-17(16)19(14)2/h3-6,14-17H,7-10H2,1-2H3/t14-,15-,16+,17?/m1/s1.
What are the key properties of [(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate?
[(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate has a molecular weight of 307.82 g/mol, XLogP of 3.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,5R)-3-(4-chlorophenyl)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]methyl acetate is sourced from PubChem (CID 71093939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).