(3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C16H20N2O3 — CID 104895614

IUPAC(3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C1CNC1
InChIInChI=1S/C16H20N2O3/c1-10(13-7-17-8-13)15(19)18-9-12-5-3-2-4-11(12)6-14(18)16(20)21/h2-5,10,13-14,17H,6-9H2,1H3,(H,20,21)/t10?,14-/m0/s1
InChIKeyNKWZCZYVOVUZIB-SBNLOKMTSA-N
MW288.35 g/mol
LogP0.88
Rot. Bonds3

About (3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104895614) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104895614
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C1CNC1
InChIInChI=1S/C16H20N2O3/c1-10(13-7-17-8-13)15(19)18-9-12-5-3-2-4-11(12)6-14(18)16(20)21/h2-5,10,13-14,17H,6-9H2,1H3,(H,20,21)/t10?,14-/m0/s1
InChIKeyNKWZCZYVOVUZIB-SBNLOKMTSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Related Compounds

2-[(2R)-2-aminopropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 54996246
(3R)-2-(2-aminopropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159132
(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066
(3R)-2-[(2R)-2-methylsulfonylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124576096
(3R)-2-[2-(azetidin-3-yl)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 64609548
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2303227
2-(3-methoxy-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 119195812
2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61159605
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
2-(2-methylhexanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120705864
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 116677501

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104895614) is (3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C1CNC1.
What is the InChIKey of (3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is NKWZCZYVOVUZIB-SBNLOKMTSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-10(13-7-17-8-13)15(19)18-9-12-5-3-2-4-11(12)6-14(18)16(20)21/h2-5,10,13-14,17H,6-9H2,1H3,(H,20,21)/t10?,14-/m0/s1.
What are the key properties of (3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 288.35 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[2-(azetidin-3-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104895614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).