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

C11H19NO3 — CID 80720595

IUPAC2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid
SMILESCC(NC1CC2CCC1O2)C(C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-6(11(13)14)7(2)12-9-5-8-3-4-10(9)15-8/h6-10,12H,3-5H2,1-2H3,(H,13,14)
InChIKeyBFMCRILLDYCOSU-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.01
Rot. Bonds4

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

2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid (PubChem CID 80720595) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid.

Molecular Properties

Compound Name2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid
PubChem CID80720595
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid
SMILESCC(NC1CC2CCC1O2)C(C)C(=O)O
InChIInChI=1S/C11H19NO3/c1-6(11(13)14)7(2)12-9-5-8-3-4-10(9)15-8/h6-10,12H,3-5H2,1-2H3,(H,13,14)
InChIKeyBFMCRILLDYCOSU-UHFFFAOYSA-N
XLogP1.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid?
The IUPAC name of 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid (CID 80720595) is 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid.
What is the SMILES notation for 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid?
The canonical SMILES for 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid is CC(NC1CC2CCC1O2)C(C)C(=O)O.
What is the InChIKey of 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid?
The InChIKey is BFMCRILLDYCOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-6(11(13)14)7(2)12-9-5-8-3-4-10(9)15-8/h6-10,12H,3-5H2,1-2H3,(H,13,14).
What are the key properties of 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid?
2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid has a molecular weight of 213.28 g/mol, XLogP of 1.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(7-oxabicyclo[2.2.1]heptan-2-ylamino)butanoic acid is sourced from PubChem (CID 80720595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).