6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine

C17H21N3O2 — CID 126566491

IUPAC6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine
SMILESCOc1ccc2c(N[C@H]3C4CCN(CC4)C34CC4)noc2c1
InChIInChI=1S/C17H21N3O2/c1-21-12-2-3-13-14(10-12)22-19-16(13)18-15-11-4-8-20(9-5-11)17(15)6-7-17/h2-3,10-11,15H,4-9H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyWLRIJXRKFRQEBC-HNNXBMFYSA-N
MW299.37 g/mol
LogP2.88
Rot. Bonds3

About 6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine

6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine (PubChem CID 126566491) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine
PubChem CID126566491
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine
SMILESCOc1ccc2c(N[C@H]3C4CCN(CC4)C34CC4)noc2c1
InChIInChI=1S/C17H21N3O2/c1-21-12-2-3-13-14(10-12)22-19-16(13)18-15-11-4-8-20(9-5-11)17(15)6-7-17/h2-3,10-11,15H,4-9H2,1H3,(H,18,19)/t15-/m0/s1
InChIKeyWLRIJXRKFRQEBC-HNNXBMFYSA-N
XLogP2.88
TPSA50.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl]-6-methoxy-1,2-benzoxazol-3-amine
CID 126566523
6-chloro-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine
CID 126566492
6-chloro-7-methoxy-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine
CID 126566503
7-chloro-6-methyl-N-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl-1,2-benzoxazol-3-amine
CID 126566643
7-fluoro-6-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine;hydrochloride
CID 126566608
6-chloro-7-methyl-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine
CID 126566559
6-methoxy-N-pyridin-2-yl-1,2-benzoxazol-3-amine
CID 70281057
7-chloro-N-(2,2-dimethyl-1-azabicyclo[2.2.2]octan-3-yl)-6-methyl-1,2-benzoxazol-3-amine;hydrochloride
CID 126566632
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-6-methylsulfonyl-1,2-benzoxazol-3-amine;hydrochloride
CID 134495890
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-fluoro-7-methoxy-1,2-benzoxazol-3-amine
CID 134495801
6-methoxy-3-piperidin-4-yl-1,2-benzoxazole;hydrochloride
CID 52983604
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-6-(5-methyl-1,3,4-oxadiazol-2-yl)-1,2-benzoxazol-3-amine
CID 134495827

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine (CID 126566491) is 6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine is COc1ccc2c(N[C@H]3C4CCN(CC4)C34CC4)noc2c1.
What is the InChIKey of 6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
The InChIKey is WLRIJXRKFRQEBC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-21-12-2-3-13-14(10-12)22-19-16(13)18-15-11-4-8-20(9-5-11)17(15)6-7-17/h2-3,10-11,15H,4-9H2,1H3,(H,18,19)/t15-/m0/s1.
What are the key properties of 6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine has a molecular weight of 299.37 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[(3S)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 126566491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).