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

C16H23NO3 — CID 103034762

IUPAC(3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOC(C)(C)CCN1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H23NO3/c1-16(2,20-3)8-9-17-11-13-7-5-4-6-12(13)10-14(17)15(18)19/h4-7,14H,8-11H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyURWUTUFBUIQEQP-AWEZNQCLSA-N
MW277.36 g/mol
LogP2.31
Rot. Bonds5

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

(3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 103034762) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is (3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID103034762
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name(3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOC(C)(C)CCN1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C16H23NO3/c1-16(2,20-3)8-9-17-11-13-7-5-4-6-12(13)10-14(17)15(18)19/h4-7,14H,8-11H2,1-3H3,(H,18,19)/t14-/m0/s1
InChIKeyURWUTUFBUIQEQP-AWEZNQCLSA-N
XLogP2.31
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-(3,3,3-trifluoropropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895835
(3S)-2-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895842
(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-(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
2-(3-ethylsulfonylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 65098403
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-(3-sulfopropyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11266538
(3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895934

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 103034762) is (3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COC(C)(C)CCN1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is URWUTUFBUIQEQP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2,20-3)8-9-17-11-13-7-5-4-6-12(13)10-14(17)15(18)19/h4-7,14H,8-11H2,1-3H3,(H,18,19)/t14-/m0/s1.
What are the key properties of (3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 277.36 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(3-methoxy-3-methylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 103034762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).