[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C20H25ClN2O2 — CID 98184504

IUPAC[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@@H]2CC(c3ccc(Cl)cc3)=NO2)C1
InChIInChI=1S/C20H25ClN2O2/c1-19(2)9-15-10-20(3,11-19)12-23(15)18(24)17-8-16(22-25-17)13-4-6-14(21)7-5-13/h4-7,15,17H,8-12H2,1-3H3/t15-,17-,20+/m0/s1
InChIKeyVIHOMLSGNCJQQU-RIFZZMRRSA-N
MW360.89 g/mol
LogP4.26
Rot. Bonds2

About [(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 98184504) has the molecular formula C20H25ClN2O2 and a molecular weight of 360.89 g/mol. Its IUPAC name is [(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Name[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID98184504
Molecular FormulaC20H25ClN2O2
Molecular Weight360.89 g/mol
Exact Mass360.16
IUPAC Name[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESCC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@@H]2CC(c3ccc(Cl)cc3)=NO2)C1
InChIInChI=1S/C20H25ClN2O2/c1-19(2)9-15-10-20(3,11-19)12-23(15)18(24)17-8-16(22-25-17)13-4-6-14(21)7-5-13/h4-7,15,17H,8-12H2,1-3H3/t15-,17-,20+/m0/s1
InChIKeyVIHOMLSGNCJQQU-RIFZZMRRSA-N
XLogP4.26
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.89
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of [(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 98184504) is [(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for [(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for [(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is CC1(C)C[C@H]2C[C@@](C)(CN2C(=O)[C@@H]2CC(c3ccc(Cl)cc3)=NO2)C1.
What is the InChIKey of [(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is VIHOMLSGNCJQQU-RIFZZMRRSA-N. The full InChI is InChI=1S/C20H25ClN2O2/c1-19(2)9-15-10-20(3,11-19)12-23(15)18(24)17-8-16(22-25-17)13-4-6-14(21)7-5-13/h4-7,15,17H,8-12H2,1-3H3/t15-,17-,20+/m0/s1.
What are the key properties of [(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
[(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 360.89 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 98184504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).