2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C14H17NO2 — CID 55126274

IUPAC2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC=CC(C)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C14H17NO2/c1-3-10(2)15-9-12-7-5-4-6-11(12)8-13(15)14(16)17/h3-7,10,13H,1,8-9H2,2H3,(H,16,17)
InChIKeyQMKOXUUAAXNBAC-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.07
Rot. Bonds3

About 2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 55126274) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID55126274
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC=CC(C)N1Cc2ccccc2CC1C(=O)O
InChIInChI=1S/C14H17NO2/c1-3-10(2)15-9-12-7-5-4-6-11(12)8-13(15)14(16)17/h3-7,10,13H,1,8-9H2,2H3,(H,16,17)
InChIKeyQMKOXUUAAXNBAC-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51440812
(3S)-2-[1-oxo-1-(prop-2-enylamino)propan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895874
2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061972
2-(4-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061393
2-octan-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061827
2-[1-(5-bromothiophen-2-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061974
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324
2-(1-methoxybutan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65062071
2-(propan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 43208679
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
(3R)-2-ethyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 7446755

Frequently Asked Questions

What is the IUPAC name of 2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 55126274) is 2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C=CC(C)N1Cc2ccccc2CC1C(=O)O.
What is the InChIKey of 2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is QMKOXUUAAXNBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-10(2)15-9-12-7-5-4-6-11(12)8-13(15)14(16)17/h3-7,10,13H,1,8-9H2,2H3,(H,16,17).
What are the key properties of 2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 231.30 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-en-2-yl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 55126274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).