2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

C8H11NO3 — CID 147193848

IUPAC2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC1(N)C2CC3C(=O)OC1C3O2
InChIInChI=1S/C8H11NO3/c1-8(9)4-2-3-5(11-4)6(8)12-7(3)10/h3-6H,2,9H2,1H3
InChIKeyKLSFXKYXZITQCD-UHFFFAOYSA-N
MW169.18 g/mol
LogP-0.58
Rot. Bonds

About 2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one

2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (PubChem CID 147193848) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.

Molecular Properties

Compound Name2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
PubChem CID147193848
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
SMILESCC1(N)C2CC3C(=O)OC1C3O2
InChIInChI=1S/C8H11NO3/c1-8(9)4-2-3-5(11-4)6(8)12-7(3)10/h3-6H,2,9H2,1H3
InChIKeyKLSFXKYXZITQCD-UHFFFAOYSA-N
XLogP-0.58
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) acetate
CID 58734387
(6R)-2-methyl-3-sulfanyl-8-oxatetracyclo[4.3.0.02,4.03,9]nonan-7-one
CID 155476116
(1R)-2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 129082399
2,2-dimethyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 58734484
2,2,3-trimethyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 162700542
2,2-dimethyl-4-oxatricyclo[4.3.0.03,8]nonan-5-one
CID 59863847
(1S,2S)-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 68649367
4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one;ethane
CID 90685782
(1S,3R,10S,13S,15S,16S,20R)-15-hydroxy-3,10,16,18,18-pentamethyl-2,11,17,19-tetraoxatetracyclo[11.7.0.04,9.016,20]icosa-4,6,8-trien-12-one
CID 11440285
(1R,2R,3S,6R,7S)-2-iodo-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one
CID 11471100
(2-methyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoroacetate
CID 58225723
(1S,4S,7R,8S,11S,12S)-3,3,11-trimethyl-5-oxatetracyclo[5.4.2.01,8.04,12]tridecan-6-one
CID 11379321

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The IUPAC name of 2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one (CID 147193848) is 2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one.
What is the SMILES notation for 2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The canonical SMILES for 2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is CC1(N)C2CC3C(=O)OC1C3O2.
What is the InChIKey of 2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
The InChIKey is KLSFXKYXZITQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-8(9)4-2-3-5(11-4)6(8)12-7(3)10/h3-6H,2,9H2,1H3.
What are the key properties of 2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one?
2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one has a molecular weight of 169.18 g/mol, XLogP of -0.58, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-4,8-dioxatricyclo[4.2.1.03,7]nonan-5-one is sourced from PubChem (CID 147193848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).