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

C16H20NO4- — CID 58777986

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1CC(=O)[O-]
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-8-11-6-4-5-7-12(11)13(17)10-14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)/p-1
InChIKeyDQVHIQQUGLBAOE-UHFFFAOYSA-M
MW290.34 g/mol
LogP1.66
Rot. Bonds2

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

2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (PubChem CID 58777986) has the molecular formula C16H20NO4- and a molecular weight of 290.34 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
PubChem CID58777986
Molecular FormulaC16H20NO4-
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate
SMILESCC(C)(C)OC(=O)N1CCc2ccccc2C1CC(=O)[O-]
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-8-11-6-4-5-7-12(11)13(17)10-14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)/p-1
InChIKeyDQVHIQQUGLBAOE-UHFFFAOYSA-M
XLogP1.66
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-1-yl]acetate?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate (CID 58777986) is 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is CC(C)(C)OC(=O)N1CCc2ccccc2C1CC(=O)[O-].
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
The InChIKey is DQVHIQQUGLBAOE-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)17-9-8-11-6-4-5-7-12(11)13(17)10-14(18)19/h4-7,13H,8-10H2,1-3H3,(H,18,19)/p-1.
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate?
2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate has a molecular weight of 290.34 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetate is sourced from PubChem (CID 58777986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).