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

C16H18ClN3O — CID 126566492

IUPAC6-chloro-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine
SMILESClc1ccc2c(N[C@@H]3C4CCN(CC4)C34CC4)noc2c1
InChIInChI=1S/C16H18ClN3O/c17-11-1-2-12-13(9-11)21-19-15(12)18-14-10-3-7-20(8-4-10)16(14)5-6-16/h1-2,9-10,14H,3-8H2,(H,18,19)/t14-/m1/s1
InChIKeyIKLMNGRRLOKMNI-CQSZACIVSA-N
MW303.79 g/mol
LogP3.52
Rot. Bonds2

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

6-chloro-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine (PubChem CID 126566492) has the molecular formula C16H18ClN3O and a molecular weight of 303.79 g/mol. Its IUPAC name is 6-chloro-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine.

Molecular Properties

Compound Name6-chloro-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine
PubChem CID126566492
Molecular FormulaC16H18ClN3O
Molecular Weight303.79 g/mol
Exact Mass303.11
IUPAC Name6-chloro-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine
SMILESClc1ccc2c(N[C@@H]3C4CCN(CC4)C34CC4)noc2c1
InChIInChI=1S/C16H18ClN3O/c17-11-1-2-12-13(9-11)21-19-15(12)18-14-10-3-7-20(8-4-10)16(14)5-6-16/h1-2,9-10,14H,3-8H2,(H,18,19)/t14-/m1/s1
InChIKeyIKLMNGRRLOKMNI-CQSZACIVSA-N
XLogP3.52
TPSA41.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
The IUPAC name of 6-chloro-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine (CID 126566492) is 6-chloro-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine.
What is the SMILES notation for 6-chloro-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
The canonical SMILES for 6-chloro-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine is Clc1ccc2c(N[C@@H]3C4CCN(CC4)C34CC4)noc2c1.
What is the InChIKey of 6-chloro-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
The InChIKey is IKLMNGRRLOKMNI-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18ClN3O/c17-11-1-2-12-13(9-11)21-19-15(12)18-14-10-3-7-20(8-4-10)16(14)5-6-16/h1-2,9-10,14H,3-8H2,(H,18,19)/t14-/m1/s1.
What are the key properties of 6-chloro-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine?
6-chloro-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine has a molecular weight of 303.79 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3R)-spiro[1-azabicyclo[2.2.2]octane-2,1'-cyclopropane]-3-yl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 126566492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).