ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate

C21H22N2O5 — CID 51337947

IUPACethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N2CCCC2Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O5/c1-2-28-21(25)17-12-16(13-19(14-17)23(26)27)20(24)22-10-6-9-18(22)11-15-7-4-3-5-8-15/h3-5,7-8,12-14,18H,2,6,9-11H2,1H3
InChIKeyIEEPJVRJGIUDFQ-UHFFFAOYSA-N
MW382.42 g/mol
LogP3.62
Rot. Bonds6

About ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate

ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate (PubChem CID 51337947) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate.

Molecular Properties

Compound Nameethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate
PubChem CID51337947
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Nameethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate
SMILESCCOC(=O)c1cc(C(=O)N2CCCC2Cc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C21H22N2O5/c1-2-28-21(25)17-12-16(13-19(14-17)23(26)27)20(24)22-10-6-9-18(22)11-15-7-4-3-5-8-15/h3-5,7-8,12-14,18H,2,6,9-11H2,1H3
InChIKeyIEEPJVRJGIUDFQ-UHFFFAOYSA-N
XLogP3.62
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(2-benzylpyrrolidin-1-yl)-[4-(methylamino)-3-nitrophenyl]methanone
CID 24649923
ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate
CID 46798638
ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 46563052
4-[(2S)-2-benzylpyrrolidine-1-carbonyl]-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 25375184
ethyl 3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-5-nitrobenzoate
CID 34864834
ethyl 3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)-5-nitrobenzoate
CID 24541475
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
[(2R)-2-benzylpyrrolidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 32822941
ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
CID 27665787
ethyl 3-(2-cyclohexyliminopyridine-1-carbonyl)-5-nitrobenzoate
CID 46696411
[1-(3-nitrobenzoyl)piperidin-2-yl]methyl 3-nitrobenzoate
CID 10621651
N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 25390882

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate?
The IUPAC name of ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate (CID 51337947) is ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate.
What is the SMILES notation for ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate?
The canonical SMILES for ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate is CCOC(=O)c1cc(C(=O)N2CCCC2Cc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate?
The InChIKey is IEEPJVRJGIUDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-2-28-21(25)17-12-16(13-19(14-17)23(26)27)20(24)22-10-6-9-18(22)11-15-7-4-3-5-8-15/h3-5,7-8,12-14,18H,2,6,9-11H2,1H3.
What are the key properties of ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate?
ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate has a molecular weight of 382.42 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-benzylpyrrolidine-1-carbonyl)-5-nitrobenzoate is sourced from PubChem (CID 51337947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).