5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid

C26H30FNO5 — CID 118648896

IUPAC5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(=O)C(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)N1
InChIInChI=1S/C26H30FNO5/c27-19-7-22(33-12-26-9-13-3-14(10-26)5-15(4-13)11-26)17(16-1-2-16)6-18(19)24(30)23-21(29)8-20(28-23)25(31)32/h6-7,13-16,20,23,28H,1-5,8-12H2,(H,31,32)
InChIKeyDJUHKPNHOSLVCX-UHFFFAOYSA-N
MW455.53 g/mol
LogP3.87
Rot. Bonds7

About 5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid

5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid (PubChem CID 118648896) has the molecular formula C26H30FNO5 and a molecular weight of 455.53 g/mol. Its IUPAC name is 5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid
PubChem CID118648896
Molecular FormulaC26H30FNO5
Molecular Weight455.53 g/mol
Exact Mass455.21
IUPAC Name5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CC(=O)C(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)N1
InChIInChI=1S/C26H30FNO5/c27-19-7-22(33-12-26-9-13-3-14(10-26)5-15(4-13)11-26)17(16-1-2-16)6-18(19)24(30)23-21(29)8-20(28-23)25(31)32/h6-7,13-16,20,23,28H,1-5,8-12H2,(H,31,32)
InChIKeyDJUHKPNHOSLVCX-UHFFFAOYSA-N
XLogP3.87
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of 5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid (CID 118648896) is 5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for 5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for 5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid is O=C(O)C1CC(=O)C(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)N1.
What is the InChIKey of 5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid?
The InChIKey is DJUHKPNHOSLVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO5/c27-19-7-22(33-12-26-9-13-3-14(10-26)5-15(4-13)11-26)17(16-1-2-16)6-18(19)24(30)23-21(29)8-20(28-23)25(31)32/h6-7,13-16,20,23,28H,1-5,8-12H2,(H,31,32).
What are the key properties of 5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid?
5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid has a molecular weight of 455.53 g/mol, XLogP of 3.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118648896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).