2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

C16H21NO4 — CID 7009763

IUPAC2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12-7-5-4-6-11(12)8-13(17)9-14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyZQBQAMXKTHNSQM-CYBMUJFWSA-N
MW291.35 g/mol
LogP2.82
Rot. Bonds2

About 2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (PubChem CID 7009763) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
PubChem CID7009763
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12-7-5-4-6-11(12)8-13(17)9-14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)/t13-/m1/s1
InChIKeyZQBQAMXKTHNSQM-CYBMUJFWSA-N
XLogP2.82
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid with MolForge

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Related Compounds

2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3305179
(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 664088
(3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 44317367
(2-Acetyl-1,2,3,4-tetrahydroisoquinolin-1-yl)acetic acid
CID 2770902
(2-Acetyl-1,2-dihydroisoquinolin-1-yl)acetic acid
CID 2770905
methyl 3-cyclopropyl-1-(2-methoxy-2-oxoethyl)-1H-isoquinoline-2-carboxylate
CID 16759312
(1,2,3,4-Tetrahydroisoquinolin-1-yl)acetic acid
CID 2733683
3-[(S)-1-o-Tolyl-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 70497585
(3R)-2-[(tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 688607
2-[(Tert-butoxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 2735649
tert-butyl (3S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 53811416
2-(Tert-butoxycarbonyl)-1,2,3,4-tetrahydroisoquinoline-1-carboxylic acid
CID 15280723

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (CID 7009763) is 2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The InChIKey is ZQBQAMXKTHNSQM-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-10-12-7-5-4-6-11(12)8-13(17)9-14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)/t13-/m1/s1.
What are the key properties of 2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is sourced from PubChem (CID 7009763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).