1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid

C15H21NO4 — CID 70052309

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1C2C=CC=CC2CCN1C(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-13(17)12-11-7-5-4-6-10(11)8-9-16(12)14(18)19/h4-7,10-12H,8-9H2,1-3H3,(H,18,19)
InChIKeyQDGLIVZCCNVXQZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.44
Rot. Bonds1

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid (PubChem CID 70052309) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid
PubChem CID70052309
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid
SMILESCC(C)(C)OC(=O)C1C2C=CC=CC2CCN1C(=O)O
InChIInChI=1S/C15H21NO4/c1-15(2,3)20-13(17)12-11-7-5-4-6-10(11)8-9-16(12)14(18)19/h4-7,10-12H,8-9H2,1-3H3,(H,18,19)
InChIKeyQDGLIVZCCNVXQZ-UHFFFAOYSA-N
XLogP2.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid (CID 70052309) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid is CC(C)(C)OC(=O)C1C2C=CC=CC2CCN1C(=O)O.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid?
The InChIKey is QDGLIVZCCNVXQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-15(2,3)20-13(17)12-11-7-5-4-6-10(11)8-9-16(12)14(18)19/h4-7,10-12H,8-9H2,1-3H3,(H,18,19).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,4a,8a-tetrahydro-1H-isoquinoline-2-carboxylic acid is sourced from PubChem (CID 70052309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).