[5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone

C23H33FN2O4 — CID 144996180

IUPAC[5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone
SMILESCCC1CCC(COc2cc(F)c(C(=O)N3C(C)CCC3ONO)cc2C2CC2)C1
InChIInChI=1S/C23H33FN2O4/c1-3-15-5-6-16(10-15)13-29-21-12-20(24)19(11-18(21)17-7-8-17)23(27)26-14(2)4-9-22(26)30-25-28/h11-12,14-17,22,25,28H,3-10,13H2,1-2H3
InChIKeyCEOXLWUZBVAVOR-UHFFFAOYSA-N
MW420.53 g/mol
LogP4.77
Rot. Bonds8

About [5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone

[5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone (PubChem CID 144996180) has the molecular formula C23H33FN2O4 and a molecular weight of 420.53 g/mol. Its IUPAC name is [5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone
PubChem CID144996180
Molecular FormulaC23H33FN2O4
Molecular Weight420.53 g/mol
Exact Mass420.24
IUPAC Name[5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone
SMILESCCC1CCC(COc2cc(F)c(C(=O)N3C(C)CCC3ONO)cc2C2CC2)C1
InChIInChI=1S/C23H33FN2O4/c1-3-15-5-6-16(10-15)13-29-21-12-20(24)19(11-18(21)17-7-8-17)23(27)26-14(2)4-9-22(26)30-25-28/h11-12,14-17,22,25,28H,3-10,13H2,1-2H3
InChIKeyCEOXLWUZBVAVOR-UHFFFAOYSA-N
XLogP4.77
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[5-cyclopropyl-4-[(1-ethylphospholan-3-yl)methoxy]-2-fluorophenyl]-[3-(hydroxyamino)oxy-2-azabicyclo[2.1.1]hexan-2-yl]methanone
CID 138700111
1-[5-cyclopropyl-2-fluoro-4-[(3-propylcyclopentyl)methoxy]benzoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 144996205
1-[4-(cyclopentylmethoxy)-5-cyclopropyl-2-fluorophenyl]ethanone
CID 123451180
5-cyclopropyl-2-fluoro-4-[(4-methylcyclohexyl)methoxy]-N-methylsulfonylbenzamide
CID 91809419
5-cyclopropyl-N-cyclopropylsulfonyl-4-[(7,7-difluoro-3-bicyclo[4.1.0]heptanyl)methoxy]-2-fluorobenzamide
CID 86703744
1-[5-cyclopropyl-4-[(3,3-dimethylcyclohexyl)methoxy]-2-fluorophenyl]ethanone
CID 123454134
5-cyclopropyl-N-cyclopropylsulfonyl-2-fluoro-4-[[1-(oxan-4-ylsulfonyl)piperidin-4-yl]methoxy]benzamide
CID 118120413
N-(azetidin-1-ylsulfonyl)-5-cyclopropyl-4-[(4,4-dimethylcyclohexyl)methoxy]-2-fluorobenzamide
CID 86703498
4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoic acid
CID 90016499
1-cyclopropyl-4-fluoro-5-methyl-2-[(3-propylcyclopentyl)methoxy]benzene;formic acid;methanol;pyrrolidine-1-carbaldehyde
CID 144996071
(2S,4R,5R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 130192392
4-butoxy-5-cyclopropyl-2-fluorobenzoic acid
CID 86703758

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone?
The IUPAC name of [5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone (CID 144996180) is [5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone?
The canonical SMILES for [5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone is CCC1CCC(COc2cc(F)c(C(=O)N3C(C)CCC3ONO)cc2C2CC2)C1.
What is the InChIKey of [5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone?
The InChIKey is CEOXLWUZBVAVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN2O4/c1-3-15-5-6-16(10-15)13-29-21-12-20(24)19(11-18(21)17-7-8-17)23(27)26-14(2)4-9-22(26)30-25-28/h11-12,14-17,22,25,28H,3-10,13H2,1-2H3.
What are the key properties of [5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone?
[5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone has a molecular weight of 420.53 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-4-[(3-ethylcyclopentyl)methoxy]-2-fluorophenyl]-[2-(hydroxyamino)oxy-5-methylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 144996180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).