methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate

C14H16Br2N2O3 — CID 116676063

IUPACmethyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(=O)C(C)C1CNC1
InChIInChI=1S/C14H16Br2N2O3/c1-7(8-5-17-6-8)13(19)18-12-10(14(20)21-2)3-9(15)4-11(12)16/h3-4,7-8,17H,5-6H2,1-2H3,(H,18,19)
InChIKeyPYIBAPGKAWUFIZ-UHFFFAOYSA-N
MW420.10 g/mol
LogP2.79
Rot. Bonds4

About methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate

methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate (PubChem CID 116676063) has the molecular formula C14H16Br2N2O3 and a molecular weight of 420.10 g/mol. Its IUPAC name is methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate.

Molecular Properties

Compound Namemethyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate
PubChem CID116676063
Molecular FormulaC14H16Br2N2O3
Molecular Weight420.10 g/mol
Exact Mass417.95
IUPAC Namemethyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate
SMILESCOC(=O)c1cc(Br)cc(Br)c1NC(=O)C(C)C1CNC1
InChIInChI=1S/C14H16Br2N2O3/c1-7(8-5-17-6-8)13(19)18-12-10(14(20)21-2)3-9(15)4-11(12)16/h3-4,7-8,17H,5-6H2,1-2H3,(H,18,19)
InChIKeyPYIBAPGKAWUFIZ-UHFFFAOYSA-N
XLogP2.79
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.10
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate?
The IUPAC name of methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate (CID 116676063) is methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate.
What is the SMILES notation for methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate?
The canonical SMILES for methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate is COC(=O)c1cc(Br)cc(Br)c1NC(=O)C(C)C1CNC1.
What is the InChIKey of methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate?
The InChIKey is PYIBAPGKAWUFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Br2N2O3/c1-7(8-5-17-6-8)13(19)18-12-10(14(20)21-2)3-9(15)4-11(12)16/h3-4,7-8,17H,5-6H2,1-2H3,(H,18,19).
What are the key properties of methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate?
methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate has a molecular weight of 420.10 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(azetidin-3-yl)propanoylamino]-3,5-dibromobenzoate is sourced from PubChem (CID 116676063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).