2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C15H19NO4 — CID 15280723

IUPAC2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-8-10-6-4-5-7-11(10)12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)
InChIKeyKMTRFKAFNRHBCH-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.61
Rot. Bonds1

About 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 15280723) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID15280723
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Name2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)O
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-8-10-6-4-5-7-11(10)12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)
InChIKeyKMTRFKAFNRHBCH-UHFFFAOYSA-N
XLogP2.61
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
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-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 15280723) is 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC(C)(C)OC(=O)N1CCc2ccccc2C1C(=O)O.
What is the InChIKey of 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is KMTRFKAFNRHBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-9-8-10-6-4-5-7-11(10)12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18).
What are the key properties of 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.61, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 15280723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).