2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid

C13H17BrN2O3S — CID 106040822

IUPAC2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)NCCc2ccc(Br)s2)C1
InChIInChI=1S/C13H17BrN2O3S/c1-8(12(17)18)9-6-16(7-9)13(19)15-5-4-10-2-3-11(14)20-10/h2-3,8-9H,4-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyDAXTYDRELSCUBO-UHFFFAOYSA-N
MW361.26 g/mol
LogP2.42
Rot. Bonds5

About 2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid

2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid (PubChem CID 106040822) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid
PubChem CID106040822
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)NCCc2ccc(Br)s2)C1
InChIInChI=1S/C13H17BrN2O3S/c1-8(12(17)18)9-6-16(7-9)13(19)15-5-4-10-2-3-11(14)20-10/h2-3,8-9H,4-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyDAXTYDRELSCUBO-UHFFFAOYSA-N
XLogP2.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(2-phenylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682805
2-[1-(2-pyridin-4-ylethylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116682944
2-[1-[2-(4-chlorophenyl)ethylcarbamoyl]azetidin-3-yl]propanoic acid
CID 116682965
(3R)-1-N-[2-(5-bromothiophen-2-yl)ethyl]pyrrolidine-1,3-dicarboxamide
CID 94049302
(2S)-2-amino-N-[2-(5-bromothiophen-2-yl)ethyl]propanamide
CID 103794381
N-[2-(5-bromothiophen-2-yl)ethyl]piperazine-1-carboxamide
CID 115171594
N-[2-(5-bromothiophen-2-yl)ethyl]-2-hydroxypropanamide
CID 115140909
(2R)-2-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]propanoic acid
CID 103994680
2-[1-(propylcarbamoyl)azetidin-3-yl]propanoic acid
CID 116681621
N-[2-(5-bromothiophen-2-yl)ethyl]-4-methylpentanamide
CID 86918398
3-[2-(5-bromothiophen-2-yl)ethylcarbamoylamino]-2-methylpropanoic acid
CID 106040443
1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103994688

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid (CID 106040822) is 2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)NCCc2ccc(Br)s2)C1.
What is the InChIKey of 2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid?
The InChIKey is DAXTYDRELSCUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-8(12(17)18)9-6-16(7-9)13(19)15-5-4-10-2-3-11(14)20-10/h2-3,8-9H,4-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid?
2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid has a molecular weight of 361.26 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(5-bromothiophen-2-yl)ethylcarbamoyl]azetidin-3-yl]propanoic acid is sourced from PubChem (CID 106040822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).