ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate

C21H22N2O6 — CID 56694859

IUPACethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc3c(c2)OCO3)C([N+](=O)[O-])C(c2ccccc2)N1C
InChIInChI=1S/C21H22N2O6/c1-3-27-21(24)20-17(14-9-10-15-16(11-14)29-12-28-15)19(23(25)26)18(22(20)2)13-7-5-4-6-8-13/h4-11,17-20H,3,12H2,1-2H3
InChIKeyPOLLWOGOMWINIK-UHFFFAOYSA-N
MW398.42 g/mol
LogP2.76
Rot. Bonds5

About ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate

ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate (PubChem CID 56694859) has the molecular formula C21H22N2O6 and a molecular weight of 398.42 g/mol. Its IUPAC name is ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
PubChem CID56694859
Molecular FormulaC21H22N2O6
Molecular Weight398.42 g/mol
Exact Mass398.15
IUPAC Nameethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate
SMILESCCOC(=O)C1C(c2ccc3c(c2)OCO3)C([N+](=O)[O-])C(c2ccccc2)N1C
InChIInChI=1S/C21H22N2O6/c1-3-27-21(24)20-17(14-9-10-15-16(11-14)29-12-28-15)19(23(25)26)18(22(20)2)13-7-5-4-6-8-13/h4-11,17-20H,3,12H2,1-2H3
InChIKeyPOLLWOGOMWINIK-UHFFFAOYSA-N
XLogP2.76
TPSA91.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
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

2-O-ethyl 1-O-propan-2-yl (2S,3R,4S,5S)-3-tert-butyl-4-nitro-5-phenylpyrrolidine-1,2-dicarboxylate
CID 140857365
diethyl 4-(1,3-benzodioxol-5-yl)-1-(1-phenylethyl)-4H-pyridine-3,5-dicarboxylate
CID 2977787
ethyl 3-tert-butyl-1-(cyclohexanecarbonyl)-4-nitro-5-phenylpyrrolidine-2-carboxylate
CID 154016075
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(N-butylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10698066
ethyl (2S,3S)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 11460067
ethyl (2R,3R)-2-(1,3-benzodioxol-5-yl)-4-methylideneoxolane-3-carboxylate
CID 101351147
diethyl (1S,2S,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-hydroxy-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 51394789
ethyl 4-(1,3-benzodioxol-5-yl)-1-(2-bromoethyl)-2-propylpyrrolidine-3-carboxylate
CID 22322720
ethyl (2R,3R,4S)-4-(1,3-benzodioxol-5-yl)-1-[2-(2,6-diethyl-N-methylanilino)-2-oxoethyl]-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10603185
ethyl (2S,3S,4R)-4-(1,3-benzodioxol-5-yl)-1-(2-ethylsulfanylethyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylate
CID 10790031
diethyl (4R)-2-amino-4-(1,3-benzodioxol-5-yl)-6-methyl-4H-pyran-3,5-dicarboxylate
CID 8613895
ethyl 2-(1,3-benzodioxol-5-yl)cyclohex-3-ene-1-carboxylate
CID 71443761

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate (CID 56694859) is ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate is CCOC(=O)C1C(c2ccc3c(c2)OCO3)C([N+](=O)[O-])C(c2ccccc2)N1C.
What is the InChIKey of ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is POLLWOGOMWINIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O6/c1-3-27-21(24)20-17(14-9-10-15-16(11-14)29-12-28-15)19(23(25)26)18(22(20)2)13-7-5-4-6-8-13/h4-11,17-20H,3,12H2,1-2H3.
What are the key properties of ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate?
ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 398.42 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-benzodioxol-5-yl)-1-methyl-4-nitro-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 56694859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).