2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

C12H19NO4 — CID 131000798

IUPAC2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESC=CC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO4/c1-5-12(6-9(14)15)7-13(8-12)10(16)17-11(2,3)4/h5H,1,6-8H2,2-4H3,(H,14,15)
InChIKeyRWVLQUMDJJEKPD-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.88
Rot. Bonds3

About 2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid

2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (PubChem CID 131000798) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
PubChem CID131000798
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
SMILESC=CC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO4/c1-5-12(6-9(14)15)7-13(8-12)10(16)17-11(2,3)4/h5H,1,6-8H2,2-4H3,(H,14,15)
InChIKeyRWVLQUMDJJEKPD-UHFFFAOYSA-N
XLogP1.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid (CID 131000798) is 2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is C=CC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
The InChIKey is RWVLQUMDJJEKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-5-12(6-9(14)15)7-13(8-12)10(16)17-11(2,3)4/h5H,1,6-8H2,2-4H3,(H,14,15).
What are the key properties of 2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid?
2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid has a molecular weight of 241.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid is sourced from PubChem (CID 131000798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).