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

C16H23NO2 — CID 104895934

IUPAC(3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCC(CC)CN1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H23NO2/c1-3-12(4-2)10-17-11-14-8-6-5-7-13(14)9-15(17)16(18)19/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyKPHKNTSIPFYKKR-HNNXBMFYSA-N
MW261.36 g/mol
LogP2.93
Rot. Bonds5

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

(3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 104895934) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID104895934
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCC(CC)CN1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H23NO2/c1-3-12(4-2)10-17-11-14-8-6-5-7-13(14)9-15(17)16(18)19/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,18,19)/t15-/m0/s1
InChIKeyKPHKNTSIPFYKKR-HNNXBMFYSA-N
XLogP2.93
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 62875851
(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
2-(3-ethylpentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 120517833
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
(3S)-2-(2-aminoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104896002
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65098403
(3S)-2-[(2S)-2-[[(2R)-4-phenylbutan-2-yl]amino]propyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58995626
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
2-(3-methylpentan-2-yl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65061972
(3S)-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895835

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 104895934) is (3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCC(CC)CN1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is KPHKNTSIPFYKKR-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-12(4-2)10-17-11-14-8-6-5-7-13(14)9-15(17)16(18)19/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,18,19)/t15-/m0/s1.
What are the key properties of (3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 261.36 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 104895934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).