(1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H23NO4 — CID 51415025

IUPAC(1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NC23CC4CC(CC(C4)C2)C3)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C18H23NO4/c20-16(14-12-1-2-13(23-12)15(14)17(21)22)19-18-6-9-3-10(7-18)5-11(4-9)8-18/h1-2,9-15H,3-8H2,(H,19,20)(H,21,22)/t9?,10?,11?,12-,13+,14-,15+,18?/m1/s1
InChIKeyQGPIRIBENPIUCZ-IIEHIVEUSA-N
MW317.38 g/mol
LogP1.73
Rot. Bonds3

About (1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 51415025) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID51415025
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1[C@H](C(=O)NC23CC4CC(CC(C4)C2)C3)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C18H23NO4/c20-16(14-12-1-2-13(23-12)15(14)17(21)22)19-18-6-9-3-10(7-18)5-11(4-9)8-18/h1-2,9-15H,3-8H2,(H,19,20)(H,21,22)/t9?,10?,11?,12-,13+,14-,15+,18?/m1/s1
InChIKeyQGPIRIBENPIUCZ-IIEHIVEUSA-N
XLogP1.73
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 51415025) is (1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1[C@H](C(=O)NC23CC4CC(CC(C4)C2)C3)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is QGPIRIBENPIUCZ-IIEHIVEUSA-N. The full InChI is InChI=1S/C18H23NO4/c20-16(14-12-1-2-13(23-12)15(14)17(21)22)19-18-6-9-3-10(7-18)5-11(4-9)8-18/h1-2,9-15H,3-8H2,(H,19,20)(H,21,22)/t9?,10?,11?,12-,13+,14-,15+,18?/m1/s1.
What are the key properties of (1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 1.73, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-3-(1-adamantylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 51415025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).