1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

C18H17NO5 — CID 57243420

IUPAC1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2C(OC(=O)C(O)c2ccccc2)N1
InChIInChI=1S/C18H17NO5/c20-15(11-6-2-1-3-7-11)18(23)24-16-13-9-5-4-8-12(13)10-14(19-16)17(21)22/h1-9,14-16,19-20H,10H2,(H,21,22)
InChIKeyHBZNPEWZCSABEC-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.56
Rot. Bonds4

About 1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid

1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (PubChem CID 57243420) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
PubChem CID57243420
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)C1Cc2ccccc2C(OC(=O)C(O)c2ccccc2)N1
InChIInChI=1S/C18H17NO5/c20-15(11-6-2-1-3-7-11)18(23)24-16-13-9-5-4-8-12(13)10-14(19-16)17(21)22/h1-9,14-16,19-20H,10H2,(H,21,22)
InChIKeyHBZNPEWZCSABEC-UHFFFAOYSA-N
XLogP1.56
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The IUPAC name of 1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid (CID 57243420) is 1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for 1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is O=C(O)C1Cc2ccccc2C(OC(=O)C(O)c2ccccc2)N1.
What is the InChIKey of 1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
The InChIKey is HBZNPEWZCSABEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c20-15(11-6-2-1-3-7-11)18(23)24-16-13-9-5-4-8-12(13)10-14(19-16)17(21)22/h1-9,14-16,19-20H,10H2,(H,21,22).
What are the key properties of 1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid?
1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-phenylacetyl)oxy-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 57243420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).