2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid

C16H16N2O3 — CID 116680853

IUPAC2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2nccc3ccccc23)C1
InChIInChI=1S/C16H16N2O3/c1-10(16(20)21)12-8-18(9-12)15(19)14-13-5-3-2-4-11(13)6-7-17-14/h2-7,10,12H,8-9H2,1H3,(H,20,21)
InChIKeyNVWIQTVYWVKIHO-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.03
Rot. Bonds3

About 2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid

2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid (PubChem CID 116680853) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is 2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid
PubChem CID116680853
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2nccc3ccccc23)C1
InChIInChI=1S/C16H16N2O3/c1-10(16(20)21)12-8-18(9-12)15(19)14-13-5-3-2-4-11(13)6-7-17-14/h2-7,10,12H,8-9H2,1H3,(H,20,21)
InChIKeyNVWIQTVYWVKIHO-UHFFFAOYSA-N
XLogP2.03
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid (CID 116680853) is 2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)c2nccc3ccccc23)C1.
What is the InChIKey of 2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid?
The InChIKey is NVWIQTVYWVKIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3/c1-10(16(20)21)12-8-18(9-12)15(19)14-13-5-3-2-4-11(13)6-7-17-14/h2-7,10,12H,8-9H2,1H3,(H,20,21).
What are the key properties of 2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid?
2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid has a molecular weight of 284.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(isoquinoline-1-carbonyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116680853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).