ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C14H16N2O5 — CID 94076207

IUPACethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C14H16N2O5/c1-3-21-14(18)10-7-13(17)15(8-10)11-5-4-6-12(9(11)2)16(19)20/h4-6,10H,3,7-8H2,1-2H3/t10-/m0/s1
InChIKeyNTAZPWNVDSTFNX-JTQLQIEISA-N
MW292.29 g/mol
LogP1.82
Rot. Bonds4

About ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 94076207) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID94076207
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Nameethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2C)C1
InChIInChI=1S/C14H16N2O5/c1-3-21-14(18)10-7-13(17)15(8-10)11-5-4-6-12(9(11)2)16(19)20/h4-6,10H,3,7-8H2,1-2H3/t10-/m0/s1
InChIKeyNTAZPWNVDSTFNX-JTQLQIEISA-N
XLogP1.82
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.82
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

ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 95362028
ethyl (3S)-5-oxo-1-(2-pyrrolidin-1-ylphenyl)pyrrolidine-3-carboxylate
CID 94077638
ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075954
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7798810
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
(4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42997291
methyl 1-(5-methyl-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693696
ethyl 1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874023
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 30016058
ethyl 1-(2,4-difluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 50874002
ethyl (3R)-1-(2,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075680

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 94076207) is ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2C)C1.
What is the InChIKey of ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NTAZPWNVDSTFNX-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16N2O5/c1-3-21-14(18)10-7-13(17)15(8-10)11-5-4-6-12(9(11)2)16(19)20/h4-6,10H,3,7-8H2,1-2H3/t10-/m0/s1.
What are the key properties of ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 292.29 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94076207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).