2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid

C16H21NO4 — CID 125449074

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCc2c(CC(=O)O)cccc2C1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-8-7-13-11(9-14(18)19)5-4-6-12(13)10-17/h4-6H,7-10H2,1-3H3,(H,18,19)
InChIKeyQPPRAVSJCRRLGY-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.61
Rot. Bonds2

About 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid (PubChem CID 125449074) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
PubChem CID125449074
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCc2c(CC(=O)O)cccc2C1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-8-7-13-11(9-14(18)19)5-4-6-12(13)10-17/h4-6H,7-10H2,1-3H3,(H,18,19)
InChIKeyQPPRAVSJCRRLGY-UHFFFAOYSA-N
XLogP2.61
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 ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid (CID 125449074) is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid is CC(C)(C)OC(=O)N1CCc2c(CC(=O)O)cccc2C1.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
The InChIKey is QPPRAVSJCRRLGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-8-7-13-11(9-14(18)19)5-4-6-12(13)10-17/h4-6H,7-10H2,1-3H3,(H,18,19).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid has a molecular weight of 291.35 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid is sourced from PubChem (CID 125449074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).