5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid

C18H23NO4 — CID 120822201

IUPAC5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1C(=O)O
InChIInChI=1S/C18H23NO4/c1-2-14-13(18(21)22)8-15(23-14)17(20)19-16-11-4-9-3-10(6-11)7-12(16)5-9/h8-12,16H,2-7H2,1H3,(H,19,20)(H,21,22)
InChIKeyRLFXRSRBYPJWJD-UHFFFAOYSA-N
MW317.39 g/mol
LogP3.09
Rot. Bonds4

About 5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid

5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid (PubChem CID 120822201) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is 5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid
PubChem CID120822201
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1C(=O)O
InChIInChI=1S/C18H23NO4/c1-2-14-13(18(21)22)8-15(23-14)17(20)19-16-11-4-9-3-10(6-11)7-12(16)5-9/h8-12,16H,2-7H2,1H3,(H,19,20)(H,21,22)
InChIKeyRLFXRSRBYPJWJD-UHFFFAOYSA-N
XLogP3.09
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid?
The IUPAC name of 5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid (CID 120822201) is 5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid?
The canonical SMILES for 5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)NC2C3CC4CC(C3)CC2C4)cc1C(=O)O.
What is the InChIKey of 5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid?
The InChIKey is RLFXRSRBYPJWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-2-14-13(18(21)22)8-15(23-14)17(20)19-16-11-4-9-3-10(6-11)7-12(16)5-9/h8-12,16H,2-7H2,1H3,(H,19,20)(H,21,22).
What are the key properties of 5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid?
5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-adamantylcarbamoyl)-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 120822201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).