ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C14H16N2O6 — CID 94075954

IUPACethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(c2ccc(OC)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H16N2O6/c1-3-22-14(18)9-6-13(17)15(8-9)10-4-5-12(21-2)11(7-10)16(19)20/h4-5,7,9H,3,6,8H2,1-2H3/t9-/m1/s1
InChIKeyLKOMBFXKXJKDCN-SECBINFHSA-N
MW308.29 g/mol
LogP1.52
Rot. Bonds5

About ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 94075954) has the molecular formula C14H16N2O6 and a molecular weight of 308.29 g/mol. Its IUPAC name is ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID94075954
Molecular FormulaC14H16N2O6
Molecular Weight308.29 g/mol
Exact Mass308.10
IUPAC Nameethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CC(=O)N(c2ccc(OC)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H16N2O6/c1-3-22-14(18)9-6-13(17)15(8-9)10-4-5-12(21-2)11(7-10)16(19)20/h4-5,7,9H,3,6,8H2,1-2H3/t9-/m1/s1
InChIKeyLKOMBFXKXJKDCN-SECBINFHSA-N
XLogP1.52
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.29
LogP ≤ 51.52
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

ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
4-chloro-1-(4-methoxy-3-nitrophenyl)pyrrolidin-2-one
CID 168687844
methyl 1-(4-hydroxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 168694693
ethyl (3S)-1-(2-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 94076207
(4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137506
ethyl (3R)-1-(4-ethoxy-2-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 95362028
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004280
(3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 94076167
1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carbonitrile
CID 82042476
ethyl (3S)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075693
[2-(4-methoxy-2-nitroanilino)-2-oxoethyl] 1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 46793958
ethyl (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 94075916

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 94075954) is ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CC(=O)N(c2ccc(OC)c([N+](=O)[O-])c2)C1.
What is the InChIKey of ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is LKOMBFXKXJKDCN-SECBINFHSA-N. The full InChI is InChI=1S/C14H16N2O6/c1-3-22-14(18)9-6-13(17)15(8-9)10-4-5-12(21-2)11(7-10)16(19)20/h4-5,7,9H,3,6,8H2,1-2H3/t9-/m1/s1.
What are the key properties of ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 308.29 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(4-methoxy-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 94075954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).