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

C12H21NO3 — CID 80720193

IUPACethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate
SMILESCCOC(=O)C(C)CNC1CC2CCC1O2
InChIInChI=1S/C12H21NO3/c1-3-15-12(14)8(2)7-13-10-6-9-4-5-11(10)16-9/h8-11,13H,3-7H2,1-2H3
InChIKeyFJQAIJNZSKMXMY-UHFFFAOYSA-N
MW227.30 g/mol
LogP1.10
Rot. Bonds5

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

ethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate (PubChem CID 80720193) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is ethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate
PubChem CID80720193
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nameethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate
SMILESCCOC(=O)C(C)CNC1CC2CCC1O2
InChIInChI=1S/C12H21NO3/c1-3-15-12(14)8(2)7-13-10-6-9-4-5-11(10)16-9/h8-11,13H,3-7H2,1-2H3
InChIKeyFJQAIJNZSKMXMY-UHFFFAOYSA-N
XLogP1.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate?
The IUPAC name of ethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate (CID 80720193) is ethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate?
The canonical SMILES for ethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate is CCOC(=O)C(C)CNC1CC2CCC1O2.
What is the InChIKey of ethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate?
The InChIKey is FJQAIJNZSKMXMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-3-15-12(14)8(2)7-13-10-6-9-4-5-11(10)16-9/h8-11,13H,3-7H2,1-2H3.
What are the key properties of ethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate?
ethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate has a molecular weight of 227.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)propanoate is sourced from PubChem (CID 80720193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).