methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate

C19H19N3O7 — CID 33064243

IUPACmethyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O7/c1-28-19(25)12-4-5-17(15(9-12)22(26)27)29-11-16(23)13-8-14(20-10-13)18(24)21-6-2-3-7-21/h4-5,8-10,20H,2-3,6-7,11H2,1H3
InChIKeyUIRBEDWOJFGRMA-UHFFFAOYSA-N
MW401.38 g/mol
LogP2.21
Rot. Bonds7

About methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate

methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate (PubChem CID 33064243) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate.

Molecular Properties

Compound Namemethyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate
PubChem CID33064243
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Namemethyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N3O7/c1-28-19(25)12-4-5-17(15(9-12)22(26)27)29-11-16(23)13-8-14(20-10-13)18(24)21-6-2-3-7-21/h4-5,8-10,20H,2-3,6-7,11H2,1H3
InChIKeyUIRBEDWOJFGRMA-UHFFFAOYSA-N
XLogP2.21
TPSA131.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

methyl 4-[2-(3,4-dichlorophenyl)-2-oxoethoxy]-3-nitrobenzoate
CID 60545444
1-[3-nitro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propan-1-one
CID 93212182
methyl 4-[2-(4-benzamidophenyl)-2-oxoethoxy]-3-nitrobenzoate
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methyl 3-nitro-4-prop-2-ynoxybenzoate
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methyl 3-nitro-4-(trimethylsilylmethoxy)benzoate
CID 56529289
[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethyl] 4-carbamoylbenzoate
CID 31805396
methyl 2-nitro-4-(piperidine-1-carbonyl)benzoate
CID 134117761
methyl 3-nitro-4-(2-phenylethoxy)benzoate
CID 51289560
methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate
CID 30123040
1-[4-(4-ethoxy-3-nitrobenzoyl)piperazin-1-yl]ethanone
CID 39752642
methyl 4-[2-(4-ethoxyanilino)-2-oxoethoxy]-3-nitrobenzoate
CID 30122444

Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate?
The IUPAC name of methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate (CID 33064243) is methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate?
The canonical SMILES for methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate is COC(=O)c1ccc(OCC(=O)c2c[nH]c(C(=O)N3CCCC3)c2)c([N+](=O)[O-])c1.
What is the InChIKey of methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate?
The InChIKey is UIRBEDWOJFGRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O7/c1-28-19(25)12-4-5-17(15(9-12)22(26)27)29-11-16(23)13-8-14(20-10-13)18(24)21-6-2-3-7-21/h4-5,8-10,20H,2-3,6-7,11H2,1H3.
What are the key properties of methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate?
methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate has a molecular weight of 401.38 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-4-[2-oxo-2-[5-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]ethoxy]benzoate is sourced from PubChem (CID 33064243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).