2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid

C16H28N2O5 — CID 107143208

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid
SMILESC=C(C)COCCNC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N2O5/c1-12(2)9-22-7-6-17-16(8-13(19)20)10-18(11-16)14(21)23-15(3,4)5/h17H,1,6-11H2,2-5H3,(H,19,20)
InChIKeyWPEHRHGCSNGPOZ-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.63
Rot. Bonds8

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid (PubChem CID 107143208) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid
PubChem CID107143208
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid
SMILESC=C(C)COCCNC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H28N2O5/c1-12(2)9-22-7-6-17-16(8-13(19)20)10-18(11-16)14(21)23-15(3,4)5/h17H,1,6-11H2,2-5H3,(H,19,20)
InChIKeyWPEHRHGCSNGPOZ-UHFFFAOYSA-N
XLogP1.63
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid (CID 107143208) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid is C=C(C)COCCNC1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid?
The InChIKey is WPEHRHGCSNGPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-12(2)9-22-7-6-17-16(8-13(19)20)10-18(11-16)14(21)23-15(3,4)5/h17H,1,6-11H2,2-5H3,(H,19,20).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid has a molecular weight of 328.41 g/mol, XLogP of 1.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[2-(2-methylprop-2-enoxy)ethylamino]azetidin-3-yl]acetic acid is sourced from PubChem (CID 107143208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).