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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Related Compounds

methyl 2-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydro-1H-pyrrole-5-carboxylate
CID 118648878
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorophenyl]-pyrrolidin-1-ylmethanone
CID 138699950
[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 138699538
(2S)-2-[[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]amino]propanoic acid
CID 118648929
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034
3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-oxazolidin-2-one
CID 130184715
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 118653867
(2S,4R,5R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 130192392
(2R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
CID 129315056

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).