2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid

C12H20N2O3 — CID 107141752

IUPAC2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(N2CCOC3CCCC32)CNC1
InChIInChI=1S/C12H20N2O3/c15-11(16)6-12(7-13-8-12)14-4-5-17-10-3-1-2-9(10)14/h9-10,13H,1-8H2,(H,15,16)
InChIKeyVZHJXXUBFVYIGV-UHFFFAOYSA-N
MW240.30 g/mol
LogP0.06
Rot. Bonds3

About 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid

2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid (PubChem CID 107141752) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid
PubChem CID107141752
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid
SMILESO=C(O)CC1(N2CCOC3CCCC32)CNC1
InChIInChI=1S/C12H20N2O3/c15-11(16)6-12(7-13-8-12)14-4-5-17-10-3-1-2-9(10)14/h9-10,13H,1-8H2,(H,15,16)
InChIKeyVZHJXXUBFVYIGV-UHFFFAOYSA-N
XLogP0.06
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid (CID 107141752) is 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid is O=C(O)CC1(N2CCOC3CCCC32)CNC1.
What is the InChIKey of 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid?
The InChIKey is VZHJXXUBFVYIGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c15-11(16)6-12(7-13-8-12)14-4-5-17-10-3-1-2-9(10)14/h9-10,13H,1-8H2,(H,15,16).
What are the key properties of 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid?
2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid has a molecular weight of 240.30 g/mol, XLogP of 0.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 107141752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).