1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C15H19NO4 — CID 141111566

IUPAC1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILES[2H]CC(C)(C)OC(=O)C1NC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)12-10-7-5-4-6-9(10)8-11(16-12)13(17)18/h4-7,11-12,16H,8H2,1-3H3,(H,17,18)/i1D
InChIKeySFWUPCBUUHDRHB-MICDWDOJSA-N
MW278.33 g/mol
LogP1.67
Rot. Bonds2

About 1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 141111566) has the molecular formula C15H19NO4 and a molecular weight of 278.33 g/mol. Its IUPAC name is 1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID141111566
Molecular FormulaC15H19NO4
Molecular Weight278.33 g/mol
Exact Mass278.14
IUPAC Name1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILES[2H]CC(C)(C)OC(=O)C1NC(C(=O)O)Cc2ccccc21
InChIInChI=1S/C15H19NO4/c1-15(2,3)20-14(19)12-10-7-5-4-6-9(10)8-11(16-12)13(17)18/h4-7,11-12,16H,8H2,1-3H3,(H,17,18)/i1D
InChIKeySFWUPCBUUHDRHB-MICDWDOJSA-N
XLogP1.67
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 141111566) is 1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is [2H]CC(C)(C)OC(=O)C1NC(C(=O)O)Cc2ccccc21.
What is the InChIKey of 1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is SFWUPCBUUHDRHB-MICDWDOJSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)12-10-7-5-4-6-9(10)8-11(16-12)13(17)18/h4-7,11-12,16H,8H2,1-3H3,(H,17,18)/i1D.
What are the key properties of 1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 278.33 g/mol, XLogP of 1.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-deuterio-2-methylpropan-2-yl)oxycarbonyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 141111566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).