2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

C20H21NO4 — CID 138054817

IUPAC2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESC[C@@H](OCc1ccccc1)C(=O)N1CCc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C20H21NO4/c1-14(25-13-15-5-3-2-4-6-15)19(22)21-10-9-16-7-8-17(20(23)24)11-18(16)12-21/h2-8,11,14H,9-10,12-13H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyCTCTWWPWOOFMJV-CQSZACIVSA-N
MW339.39 g/mol
LogP2.87
Rot. Bonds5

About 2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid

2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (PubChem CID 138054817) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
PubChem CID138054817
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
SMILESC[C@@H](OCc1ccccc1)C(=O)N1CCc2ccc(C(=O)O)cc2C1
InChIInChI=1S/C20H21NO4/c1-14(25-13-15-5-3-2-4-6-15)19(22)21-10-9-16-7-8-17(20(23)24)11-18(16)12-21/h2-8,11,14H,9-10,12-13H2,1H3,(H,23,24)/t14-/m1/s1
InChIKeyCTCTWWPWOOFMJV-CQSZACIVSA-N
XLogP2.87
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
2-[(2R)-2-amino-3,3-dimethylbutanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 103930410
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7488792
(2R)-1-morpholin-4-yl-2-phenylmethoxypropan-1-one
CID 165346158
benzyl 7-propan-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 84511536
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxypropan-1-one
CID 43427969
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylcarbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 70947563
benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 170318468
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-hydroxybenzoate
CID 7777094
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524877
2-[2-(oxan-4-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid
CID 120689406

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The IUPAC name of 2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid (CID 138054817) is 2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid.
What is the SMILES notation for 2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The canonical SMILES for 2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is C[C@@H](OCc1ccccc1)C(=O)N1CCc2ccc(C(=O)O)cc2C1.
What is the InChIKey of 2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
The InChIKey is CTCTWWPWOOFMJV-CQSZACIVSA-N. The full InChI is InChI=1S/C20H21NO4/c1-14(25-13-15-5-3-2-4-6-15)19(22)21-10-9-16-7-8-17(20(23)24)11-18(16)12-21/h2-8,11,14H,9-10,12-13H2,1H3,(H,23,24)/t14-/m1/s1.
What are the key properties of 2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid?
2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid has a molecular weight of 339.39 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-phenylmethoxypropanoyl]-3,4-dihydro-1H-isoquinoline-7-carboxylic acid is sourced from PubChem (CID 138054817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).