2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid

C16H18BrNO3 — CID 116680869

IUPAC2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)C2(c3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C16H18BrNO3/c1-10(14(19)20)11-8-18(9-11)15(21)16(6-7-16)12-2-4-13(17)5-3-12/h2-5,10-11H,6-9H2,1H3,(H,19,20)
InChIKeyBNENXRGVJXTCNM-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.66
Rot. Bonds4

About 2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid

2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid (PubChem CID 116680869) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid
PubChem CID116680869
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)C2(c3ccc(Br)cc3)CC2)C1
InChIInChI=1S/C16H18BrNO3/c1-10(14(19)20)11-8-18(9-11)15(21)16(6-7-16)12-2-4-13(17)5-3-12/h2-5,10-11H,6-9H2,1H3,(H,19,20)
InChIKeyBNENXRGVJXTCNM-UHFFFAOYSA-N
XLogP2.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid (CID 116680869) is 2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)C2(c3ccc(Br)cc3)CC2)C1.
What is the InChIKey of 2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid?
The InChIKey is BNENXRGVJXTCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c1-10(14(19)20)11-8-18(9-11)15(21)16(6-7-16)12-2-4-13(17)5-3-12/h2-5,10-11H,6-9H2,1H3,(H,19,20).
What are the key properties of 2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid?
2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid has a molecular weight of 352.23 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-bromophenyl)cyclopropanecarbonyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116680869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).