(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C12H13NO3 — CID 2303227

IUPAC(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C12H13NO3/c1-8(14)13-7-10-5-3-2-4-9(10)6-11(13)12(15)16/h2-5,11H,6-7H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyCNBQGXOEOOVTPA-NSHDSACASA-N
MW219.24 g/mol
LogP1.04
Rot. Bonds1

About (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 2303227) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID2303227
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C12H13NO3/c1-8(14)13-7-10-5-3-2-4-9(10)6-11(13)12(15)16/h2-5,11H,6-7H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyCNBQGXOEOOVTPA-NSHDSACASA-N
XLogP1.04
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
methyl (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 101383894
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
2-(2-amino-2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61266832
2-acetyl-N-benzhydryl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4879151
(3R)-2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61158770
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
(3R)-2-(pentan-3-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61186839
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
(3R)-2-[cyclopropyl(methyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61194685
(3S)-2-[(2R)-2-methylsulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124690066

Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 2303227) is (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is CNBQGXOEOOVTPA-NSHDSACASA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(14)13-7-10-5-3-2-4-9(10)6-11(13)12(15)16/h2-5,11H,6-7H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 219.24 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 2303227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).