2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid

C18H17NO4 — CID 23188698

IUPAC2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid
SMILESO=C(OC(C(=O)O)c1ccccc1)C1Cc2ccccc2CN1
InChIInChI=1S/C18H17NO4/c20-17(21)16(12-6-2-1-3-7-12)23-18(22)15-10-13-8-4-5-9-14(13)11-19-15/h1-9,15-16,19H,10-11H2,(H,20,21)
InChIKeyOGBVQQRLHFEFGX-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.07
Rot. Bonds4

About 2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid

2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid (PubChem CID 23188698) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid.

Molecular Properties

Compound Name2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid
PubChem CID23188698
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid
SMILESO=C(OC(C(=O)O)c1ccccc1)C1Cc2ccccc2CN1
InChIInChI=1S/C18H17NO4/c20-17(21)16(12-6-2-1-3-7-12)23-18(22)15-10-13-8-4-5-9-14(13)11-19-15/h1-9,15-16,19H,10-11H2,(H,20,21)
InChIKeyOGBVQQRLHFEFGX-UHFFFAOYSA-N
XLogP2.07
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid?
The IUPAC name of 2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid (CID 23188698) is 2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid.
What is the SMILES notation for 2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid?
The canonical SMILES for 2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid is O=C(OC(C(=O)O)c1ccccc1)C1Cc2ccccc2CN1.
What is the InChIKey of 2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid?
The InChIKey is OGBVQQRLHFEFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c20-17(21)16(12-6-2-1-3-7-12)23-18(22)15-10-13-8-4-5-9-14(13)11-19-15/h1-9,15-16,19H,10-11H2,(H,20,21).
What are the key properties of 2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid?
2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid has a molecular weight of 311.34 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(1,2,3,4-tetrahydroisoquinoline-3-carbonyloxy)acetic acid is sourced from PubChem (CID 23188698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).