2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid

C14H19ClN2O3 — CID 116680977

IUPAC2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid
SMILESCCCn1cc(Cl)cc1C(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C14H19ClN2O3/c1-3-4-16-8-11(15)5-12(16)13(18)17-6-10(7-17)9(2)14(19)20/h5,8-10H,3-4,6-7H2,1-2H3,(H,19,20)
InChIKeyVAIXWHGOXGDYFN-UHFFFAOYSA-N
MW298.77 g/mol
LogP2.34
Rot. Bonds5

About 2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid

2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid (PubChem CID 116680977) has the molecular formula C14H19ClN2O3 and a molecular weight of 298.77 g/mol. Its IUPAC name is 2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid
PubChem CID116680977
Molecular FormulaC14H19ClN2O3
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid
SMILESCCCn1cc(Cl)cc1C(=O)N1CC(C(C)C(=O)O)C1
InChIInChI=1S/C14H19ClN2O3/c1-3-4-16-8-11(15)5-12(16)13(18)17-6-10(7-17)9(2)14(19)20/h5,8-10H,3-4,6-7H2,1-2H3,(H,19,20)
InChIKeyVAIXWHGOXGDYFN-UHFFFAOYSA-N
XLogP2.34
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid (CID 116680977) is 2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid is CCCn1cc(Cl)cc1C(=O)N1CC(C(C)C(=O)O)C1.
What is the InChIKey of 2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid?
The InChIKey is VAIXWHGOXGDYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O3/c1-3-4-16-8-11(15)5-12(16)13(18)17-6-10(7-17)9(2)14(19)20/h5,8-10H,3-4,6-7H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid?
2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid has a molecular weight of 298.77 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-1-propylpyrrole-2-carbonyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116680977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).