N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine

C17H23N3O2 — CID 126566523

IUPACN-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine
SMILESCOc1ccc2c(N[C@H]3C4CCN(CC4)C3(C)C)noc2c1
InChIInChI=1S/C17H23N3O2/c1-17(2)15(11-6-8-20(17)9-7-11)18-16-13-5-4-12(21-3)10-14(13)22-19-16/h4-5,10-11,15H,6-9H2,1-3H3,(H,18,19)/t15-/m0/s1
InChIKeyLORIGHQBYFYGCZ-HNNXBMFYSA-N
MW301.39 g/mol
LogP3.12
Rot. Bonds3

About N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine

N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine (PubChem CID 126566523) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine.

Molecular Properties

Compound NameN-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine
PubChem CID126566523
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC NameN-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine
SMILESCOc1ccc2c(N[C@H]3C4CCN(CC4)C3(C)C)noc2c1
InChIInChI=1S/C17H23N3O2/c1-17(2)15(11-6-8-20(17)9-7-11)18-16-13-5-4-12(21-3)10-14(13)22-19-16/h4-5,10-11,15H,6-9H2,1-3H3,(H,18,19)/t15-/m0/s1
InChIKeyLORIGHQBYFYGCZ-HNNXBMFYSA-N
XLogP3.12
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine?
The IUPAC name of N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine (CID 126566523) is N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine.
What is the SMILES notation for N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine?
The canonical SMILES for N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine is COc1ccc2c(N[C@H]3C4CCN(CC4)C3(C)C)noc2c1.
What is the InChIKey of N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine?
The InChIKey is LORIGHQBYFYGCZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-17(2)15(11-6-8-20(17)9-7-11)18-16-13-5-4-12(21-3)10-14(13)22-19-16/h4-5,10-11,15H,6-9H2,1-3H3,(H,18,19)/t15-/m0/s1.
What are the key properties of N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine?
N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine has a molecular weight of 301.39 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine is sourced from PubChem (CID 126566523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).