[(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate

C17H16N2O6 — CID 96501843

IUPAC[(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate
SMILESO=C(OC[C@@H]1CCCN1C(=O)c1ccccc1[N+](=O)[O-])c1ccoc1
InChIInChI=1S/C17H16N2O6/c20-16(14-5-1-2-6-15(14)19(22)23)18-8-3-4-13(18)11-25-17(21)12-7-9-24-10-12/h1-2,5-7,9-10,13H,3-4,8,11H2/t13-/m0/s1
InChIKeyUHBLMEJYRHMKOD-ZDUSSCGKSA-N
MW344.32 g/mol
LogP2.65
Rot. Bonds5

About [(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate

[(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate (PubChem CID 96501843) has the molecular formula C17H16N2O6 and a molecular weight of 344.32 g/mol. Its IUPAC name is [(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate
PubChem CID96501843
Molecular FormulaC17H16N2O6
Molecular Weight344.32 g/mol
Exact Mass344.10
IUPAC Name[(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate
SMILESO=C(OC[C@@H]1CCCN1C(=O)c1ccccc1[N+](=O)[O-])c1ccoc1
InChIInChI=1S/C17H16N2O6/c20-16(14-5-1-2-6-15(14)19(22)23)18-8-3-4-13(18)11-25-17(21)12-7-9-24-10-12/h1-2,5-7,9-10,13H,3-4,8,11H2/t13-/m0/s1
InChIKeyUHBLMEJYRHMKOD-ZDUSSCGKSA-N
XLogP2.65
TPSA102.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.32
LogP ≤ 52.65
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

[1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl 2-(4-pyrrol-1-ylphenyl)acetate
CID 86899298
2-[1-(2-nitrobenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370258
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
1-(2-nitrobenzoyl)piperidine-2-carboxylic acid
CID 16783189
[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate
CID 10621651
[3-(morpholin-4-ylmethyl)-1,4-thiazepan-4-yl]-(2-nitrophenyl)methanone
CID 90569198
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
(3-bromopiperidin-1-yl)-(2-nitrophenyl)methanone
CID 80660570
[2-(chloromethyl)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 63394223
[2-[ethoxy(ethylsulfanyl)methyl]pyrrolidin-1-yl]-(2-nitrophenyl)methanone
CID 66877893
(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 [(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate?
The IUPAC name of [(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate (CID 96501843) is [(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate.
What is the SMILES notation for [(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate?
The canonical SMILES for [(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate is O=C(OC[C@@H]1CCCN1C(=O)c1ccccc1[N+](=O)[O-])c1ccoc1.
What is the InChIKey of [(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate?
The InChIKey is UHBLMEJYRHMKOD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H16N2O6/c20-16(14-5-1-2-6-15(14)19(22)23)18-8-3-4-13(18)11-25-17(21)12-7-9-24-10-12/h1-2,5-7,9-10,13H,3-4,8,11H2/t13-/m0/s1.
What are the key properties of [(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate?
[(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate has a molecular weight of 344.32 g/mol, XLogP of 2.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-nitrobenzoyl)pyrrolidin-2-yl]methyl furan-3-carboxylate is sourced from PubChem (CID 96501843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).