methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate

C12H21NO3 — CID 80719720

IUPACmethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate
SMILESCOC(=O)C(C)C(C)NC1CC2CCC1O2
InChIInChI=1S/C12H21NO3/c1-7(12(14)15-3)8(2)13-10-6-9-4-5-11(10)16-9/h7-11,13H,4-6H2,1-3H3
InChIKeyRXYADMQFFYZWEO-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.09
Rot. Bonds4

About methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate

methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate (PubChem CID 80719720) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate
PubChem CID80719720
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Namemethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate
SMILESCOC(=O)C(C)C(C)NC1CC2CCC1O2
InChIInChI=1S/C12H21NO3/c1-7(12(14)15-3)8(2)13-10-6-9-4-5-11(10)16-9/h7-11,13H,4-6H2,1-3H3
InChIKeyRXYADMQFFYZWEO-UHFFFAOYSA-N
XLogP1.09
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate?
The IUPAC name of methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate (CID 80719720) is methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate.
What is the SMILES notation for methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate?
The canonical SMILES for methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate is COC(=O)C(C)C(C)NC1CC2CCC1O2.
What is the InChIKey of methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate?
The InChIKey is RXYADMQFFYZWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-7(12(14)15-3)8(2)13-10-6-9-4-5-11(10)16-9/h7-11,13H,4-6H2,1-3H3.
What are the key properties of methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate?
methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate has a molecular weight of 227.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoate is sourced from PubChem (CID 80719720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).