1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine

C8H13NO3 — CID 116986941

IUPAC1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine
SMILESNC1(C23OCC(CO2)CO3)CC1
InChIInChI=1S/C8H13NO3/c9-7(1-2-7)8-10-3-6(4-11-8)5-12-8/h6H,1-5,9H2
InChIKeyPVPSMYBROMNUGX-UHFFFAOYSA-N
MW171.20 g/mol
LogP-0.18
Rot. Bonds1

About 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine

1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine (PubChem CID 116986941) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine.

Molecular Properties

Compound Name1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine
PubChem CID116986941
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Name1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine
SMILESNC1(C23OCC(CO2)CO3)CC1
InChIInChI=1S/C8H13NO3/c9-7(1-2-7)8-10-3-6(4-11-8)5-12-8/h6H,1-5,9H2
InChIKeyPVPSMYBROMNUGX-UHFFFAOYSA-N
XLogP-0.18
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,6,7-trioxabicyclo[2.2.2]octan-1-amine
CID 116986869
N-methyl-1-[1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine
CID 116986909
1-tert-butyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 67902478
3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine
CID 116986847
3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986817
(3aR,6aR)-3a-amino-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol
CID 134446887
(3aR,6R,6aR)-3a-amino-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-6-ol
CID 122545932
[2-(1-aminocyclopropyl)-1,3-dioxolan-2-yl]methanol
CID 14557944
1-(3-chloropropyl)-2,6,7-trioxabicyclo[2.2.2]octane
CID 101011591
(6R)-1,4,8-trioxaspiro[4.5]decan-6-amine
CID 97289961
tricyclo[3.3.1.03,7]nonane-3,7-diamine
CID 10855666
bicyclo[2.2.2]octan-1-amine
CID 550214

Frequently Asked Questions

What is the IUPAC name of 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine?
The IUPAC name of 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine (CID 116986941) is 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine.
What is the SMILES notation for 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine?
The canonical SMILES for 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine is NC1(C23OCC(CO2)CO3)CC1.
What is the InChIKey of 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine?
The InChIKey is PVPSMYBROMNUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c9-7(1-2-7)8-10-3-6(4-11-8)5-12-8/h6H,1-5,9H2.
What are the key properties of 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine?
1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine has a molecular weight of 171.20 g/mol, XLogP of -0.18, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropan-1-amine is sourced from PubChem (CID 116986941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).