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

C13H17NO3 — CID 104895842

IUPAC(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOCCN1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C13H17NO3/c1-17-7-6-14-9-11-5-3-2-4-10(11)8-12(14)13(15)16/h2-5,12H,6-9H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyBRAPXUOLDDGKBU-LBPRGKRZSA-N
MW235.28 g/mol
LogP1.14
Rot. Bonds4

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

(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104895842) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104895842
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOCCN1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C13H17NO3/c1-17-7-6-14-9-11-5-3-2-4-10(11)8-12(14)13(15)16/h2-5,12H,6-9H2,1H3,(H,15,16)/t12-/m0/s1
InChIKeyBRAPXUOLDDGKBU-LBPRGKRZSA-N
XLogP1.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755
2-butyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 21224019
(3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 103034762
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
(3S)-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895835
2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65098403
(3S)-2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895466
2-(3-methylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 63191449
2-(2-sulfamoylethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 114385367
2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061393

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104895842) is (3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COCCN1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is BRAPXUOLDDGKBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO3/c1-17-7-6-14-9-11-5-3-2-4-10(11)8-12(14)13(15)16/h2-5,12H,6-9H2,1H3,(H,15,16)/t12-/m0/s1.
What are the key properties of (3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104895842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).