[1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate

C24H23N3O5 — CID 86899298

IUPAC[1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate
SMILESO=C(Cc1ccc(-n2cccc2)cc1)OCC1CCCN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H23N3O5/c28-23(16-18-9-11-19(12-10-18)25-13-3-4-14-25)32-17-20-6-5-15-26(20)24(29)21-7-1-2-8-22(21)27(30)31/h1-4,7-14,20H,5-6,15-17H2
InChIKeyPCNKYTVWFITWAR-UHFFFAOYSA-N
MW433.46 g/mol
LogP3.78
Rot. Bonds7

About [1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate

[1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate (PubChem CID 86899298) has the molecular formula C24H23N3O5 and a molecular weight of 433.46 g/mol. Its IUPAC name is [1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate.

Molecular Properties

Compound Name[1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate
PubChem CID86899298
Molecular FormulaC24H23N3O5
Molecular Weight433.46 g/mol
Exact Mass433.16
IUPAC Name[1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate
SMILESO=C(Cc1ccc(-n2cccc2)cc1)OCC1CCCN1C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H23N3O5/c28-23(16-18-9-11-19(12-10-18)25-13-3-4-14-25)32-17-20-6-5-15-26(20)24(29)21-7-1-2-8-22(21)27(30)31/h1-4,7-14,20H,5-6,15-17H2
InChIKeyPCNKYTVWFITWAR-UHFFFAOYSA-N
XLogP3.78
TPSA94.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate
CID 96501843
2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370258
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone
CID 90569198
[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 66877893
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
(3,4-dihydroxypyrrolidin-1-yl)-(2-nitrophenyl)methanone
CID 106671114
[3-(aminomethyl)pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 55030749
(4-chloro-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262380
[2-(chloromethyl)azepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 116639011

Frequently Asked Questions

What is the IUPAC name of [1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate?
The IUPAC name of [1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate (CID 86899298) is [1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate.
What is the SMILES notation for [1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate?
The canonical SMILES for [1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate is O=C(Cc1ccc(-n2cccc2)cc1)OCC1CCCN1C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of [1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate?
The InChIKey is PCNKYTVWFITWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O5/c28-23(16-18-9-11-19(12-10-18)25-13-3-4-14-25)32-17-20-6-5-15-26(20)24(29)21-7-1-2-8-22(21)27(30)31/h1-4,7-14,20H,5-6,15-17H2.
What are the key properties of [1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate?
[1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate has a molecular weight of 433.46 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate is sourced from PubChem (CID 86899298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).