2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid

C16H20N2O3 — CID 116682378

IUPAC2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2ccc3c(c2)CNCC3)C1
InChIInChI=1S/C16H20N2O3/c1-10(16(20)21)14-8-18(9-14)15(19)12-3-2-11-4-5-17-7-13(11)6-12/h2-3,6,10,14,17H,4-5,7-9H2,1H3,(H,20,21)
InChIKeyFWXXJQUWRRMVEW-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.12
Rot. Bonds3

About 2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid

2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid (PubChem CID 116682378) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid
PubChem CID116682378
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid
SMILESCC(C(=O)O)C1CN(C(=O)c2ccc3c(c2)CNCC3)C1
InChIInChI=1S/C16H20N2O3/c1-10(16(20)21)14-8-18(9-14)15(19)12-3-2-11-4-5-17-7-13(11)6-12/h2-3,6,10,14,17H,4-5,7-9H2,1H3,(H,20,21)
InChIKeyFWXXJQUWRRMVEW-UHFFFAOYSA-N
XLogP1.12
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S)-3-hydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 107217446
(4-hydroxy-3-methylpiperidin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-7-yl)methanone
CID 114678333
2-[1-(4-acetamidobenzoyl)azetidin-3-yl]propanoic acid
CID 116680919
2-[1-(6-oxo-1H-pyridine-3-carbonyl)azetidin-3-yl]propanoic acid
CID 116681235
2-[1-(3-methoxy-4-methylbenzoyl)azetidin-3-yl]propanoic acid
CID 116681043
2-[1-(4-methoxybenzoyl)azetidin-3-yl]propanoic acid
CID 116680825
2-[1-(3,5-dibromobenzoyl)azetidin-3-yl]propanoic acid
CID 114022552
propan-2-yl 1,2,3,4-tetrahydroisoquinoline-6-carboxylate;hydrochloride
CID 133062529
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 120657187
3-methyl-2-(1,2,3,4-tetrahydroisoquinoline-6-carbonylamino)butanoic acid
CID 110489057
1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl(1,2,3,4-tetrahydroisoquinolin-6-yl)methanone
CID 25060401
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid?
The IUPAC name of 2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid (CID 116682378) is 2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid.
What is the SMILES notation for 2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid?
The canonical SMILES for 2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid is CC(C(=O)O)C1CN(C(=O)c2ccc3c(c2)CNCC3)C1.
What is the InChIKey of 2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid?
The InChIKey is FWXXJQUWRRMVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(16(20)21)14-8-18(9-14)15(19)12-3-2-11-4-5-17-7-13(11)6-12/h2-3,6,10,14,17H,4-5,7-9H2,1H3,(H,20,21).
What are the key properties of 2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid?
2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 1.12, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,2,3,4-tetrahydroisoquinoline-7-carbonyl)azetidin-3-yl]propanoic acid is sourced from PubChem (CID 116682378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).