2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid

C12H20N2O4 — CID 102659129

IUPAC2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid
SMILESC/C=C/CCNC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H20N2O4/c1-3-4-5-6-13-11(17)14-8-12(2,9-14)18-7-10(15)16/h3-4H,5-9H2,1-2H3,(H,13,17)(H,15,16)/b4-3+
InChIKeyLLVKCECKMLLTEI-ONEGZZNKSA-N
MW256.30 g/mol
LogP0.84
Rot. Bonds6

About 2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid

2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid (PubChem CID 102659129) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid
PubChem CID102659129
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid
SMILESC/C=C/CCNC(=O)N1CC(C)(OCC(=O)O)C1
InChIInChI=1S/C12H20N2O4/c1-3-4-5-6-13-11(17)14-8-12(2,9-14)18-7-10(15)16/h3-4H,5-9H2,1-2H3,(H,13,17)(H,15,16)/b4-3+
InChIKeyLLVKCECKMLLTEI-ONEGZZNKSA-N
XLogP0.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid (CID 102659129) is 2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid is C/C=C/CCNC(=O)N1CC(C)(OCC(=O)O)C1.
What is the InChIKey of 2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid?
The InChIKey is LLVKCECKMLLTEI-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-3-4-5-6-13-11(17)14-8-12(2,9-14)18-7-10(15)16/h3-4H,5-9H2,1-2H3,(H,13,17)(H,15,16)/b4-3+.
What are the key properties of 2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid?
2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid has a molecular weight of 256.30 g/mol, XLogP of 0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-1-[[(E)-pent-3-enyl]carbamoyl]azetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102659129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).