(4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C19H18N2O6 — CID 9057519

IUPAC(4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccccc1N1C[C@H](C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C19H18N2O6/c1-2-26-17-6-4-3-5-16(17)20-12-13(11-18(20)22)19(23)27-15-9-7-14(8-10-15)21(24)25/h3-10,13H,2,11-12H2,1H3/t13-/m1/s1
InChIKeyJRGKIDCPIJHNQL-CYBMUJFWSA-N
MW370.36 g/mol
LogP2.95
Rot. Bonds6

About (4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate

(4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057519) has the molecular formula C19H18N2O6 and a molecular weight of 370.36 g/mol. Its IUPAC name is (4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057519
Molecular FormulaC19H18N2O6
Molecular Weight370.36 g/mol
Exact Mass370.12
IUPAC Name(4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCOc1ccccc1N1C[C@H](C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1=O
InChIInChI=1S/C19H18N2O6/c1-2-26-17-6-4-3-5-16(17)20-12-13(11-18(20)22)19(23)27-15-9-7-14(8-10-15)21(24)25/h3-10,13H,2,11-12H2,1H3/t13-/m1/s1
InChIKeyJRGKIDCPIJHNQL-CYBMUJFWSA-N
XLogP2.95
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 52.95
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxycarbonylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8961223
(3,4-dimethylphenyl) (3S)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057540
(4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42997291
[2-(3-nitrophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004144
(4-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
(4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057676
(3R)-1-(2-ethoxyphenyl)-N-(4-fluoro-3-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9212041
1-(2-ethoxyphenyl)-N,N-diethyl-5-oxopyrrolidine-3-carboxamide
CID 18886165
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004128
1-(2-ethoxyphenyl)-N-(2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 18886193
1-(2-ethoxyphenyl)-5-oxo-N-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 113188193
(3S)-1-(2-ethoxyphenyl)-N',N'-dimethyl-5-oxopyrrolidine-3-carbohydrazide
CID 9164078

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057519) is (4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is CCOc1ccccc1N1C[C@H](C(=O)Oc2ccc([N+](=O)[O-])cc2)CC1=O.
What is the InChIKey of (4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JRGKIDCPIJHNQL-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H18N2O6/c1-2-26-17-6-4-3-5-16(17)20-12-13(11-18(20)22)19(23)27-15-9-7-14(8-10-15)21(24)25/h3-10,13H,2,11-12H2,1H3/t13-/m1/s1.
What are the key properties of (4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 370.36 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).