methyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane

C12H23NO3 — CID 177187179

IUPACmethyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCN1CC2CCC(C1)O2.COC(=O)C(C)C
InChIInChI=1S/C7H13NO.C5H10O2/c1-8-4-6-2-3-7(5-8)9-6;1-4(2)5(6)7-3/h6-7H,2-5H2,1H3;4H,1-3H3
InChIKeyXKZGSTJUOJMEMW-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.29
Rot. Bonds1

About methyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane

methyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane (PubChem CID 177187179) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Namemethyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane
PubChem CID177187179
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane
SMILESCN1CC2CCC(C1)O2.COC(=O)C(C)C
InChIInChI=1S/C7H13NO.C5H10O2/c1-8-4-6-2-3-7(5-8)9-6;1-4(2)5(6)7-3/h6-7H,2-5H2,1H3;4H,1-3H3
InChIKeyXKZGSTJUOJMEMW-UHFFFAOYSA-N
XLogP1.29
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

US10214537, Example 164
CID 132220337
1H-Azepin-3-ol, hexahydro-1-methyl-, acetate (ester)
CID 40522
1-Azabicyclo[3.2.1]octan-6-yl acetate
CID 19848698
1-Azabicyclo[3.2.1]octan-3-yl acetate
CID 19848713
1-Azabicyclo[3.2.1]octan-6-yl propanoate;hydrochloride
CID 19848694
1-Azabicyclo[3.2.1]octan-6-yl propanoate
CID 19848695
1-Azabicyclo[3.2.1]octan-3-yl acetate;hydrochloride
CID 19848712
1-Azabicyclo[3.2.1]octan-6-yl acetate;hydrochloride
CID 19848720
2-Methyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 66370736
2,2-Dimethyl-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 66370919
Tert-butyl 8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 66370921
2-(8-Oxa-3-azabicyclo[3.2.1]octan-3-yl)acetic acid
CID 66391932

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane?
The IUPAC name of methyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane (CID 177187179) is methyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for methyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane?
The canonical SMILES for methyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane is CN1CC2CCC(C1)O2.COC(=O)C(C)C.
What is the InChIKey of methyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane?
The InChIKey is XKZGSTJUOJMEMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO.C5H10O2/c1-8-4-6-2-3-7(5-8)9-6;1-4(2)5(6)7-3/h6-7H,2-5H2,1H3;4H,1-3H3.
What are the key properties of methyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane?
methyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane has a molecular weight of 229.32 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylpropanoate;3-methyl-8-oxa-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 177187179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).