4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid

C13H22N2O4 — CID 81168934

IUPAC4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CC1(CN)CCC1)C1COCC1C(=O)O
InChIInChI=1S/C13H22N2O4/c1-15(10-7-19-6-9(10)12(17)18)11(16)5-13(8-14)3-2-4-13/h9-10H,2-8,14H2,1H3,(H,17,18)
InChIKeyQFWNSIUZONBTKD-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.06
Rot. Bonds5

About 4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid

4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid (PubChem CID 81168934) has the molecular formula C13H22N2O4 and a molecular weight of 270.33 g/mol. Its IUPAC name is 4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid
PubChem CID81168934
Molecular FormulaC13H22N2O4
Molecular Weight270.33 g/mol
Exact Mass270.16
IUPAC Name4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid
SMILESCN(C(=O)CC1(CN)CCC1)C1COCC1C(=O)O
InChIInChI=1S/C13H22N2O4/c1-15(10-7-19-6-9(10)12(17)18)11(16)5-13(8-14)3-2-4-13/h9-10H,2-8,14H2,1H3,(H,17,18)
InChIKeyQFWNSIUZONBTKD-UHFFFAOYSA-N
XLogP0.06
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid?
The IUPAC name of 4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid (CID 81168934) is 4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid is CN(C(=O)CC1(CN)CCC1)C1COCC1C(=O)O.
What is the InChIKey of 4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid?
The InChIKey is QFWNSIUZONBTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4/c1-15(10-7-19-6-9(10)12(17)18)11(16)5-13(8-14)3-2-4-13/h9-10H,2-8,14H2,1H3,(H,17,18).
What are the key properties of 4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid?
4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid has a molecular weight of 270.33 g/mol, XLogP of 0.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[1-(aminomethyl)cyclobutyl]acetyl]-methylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 81168934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).