2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C18H17NO4 — CID 4234711

IUPAC2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO4/c20-17(21)16-10-14-8-4-5-9-15(14)11-19(16)18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,21)
InChIKeyYWVQGUBCAUFBCP-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.83
Rot. Bonds3

About 2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 4234711) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID4234711
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2CN1C(=O)OCc1ccccc1
InChIInChI=1S/C18H17NO4/c20-17(21)16-10-14-8-4-5-9-15(14)11-19(16)18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,21)
InChIKeyYWVQGUBCAUFBCP-UHFFFAOYSA-N
XLogP2.83
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 4234711) is 2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2CN1C(=O)OCc1ccccc1.
What is the InChIKey of 2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is YWVQGUBCAUFBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c20-17(21)16-10-14-8-4-5-9-15(14)11-19(16)18(22)23-12-13-6-2-1-3-7-13/h1-9,16H,10-12H2,(H,20,21).
What are the key properties of 2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 311.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 4234711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).