(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

C20H20N2O5 — CID 1096995

IUPAC(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2C[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIInChI=1S/C20H20N2O5/c1-2-14-3-7-17(8-4-14)21-12-16(11-19(21)23)20(24)27-13-15-5-9-18(10-6-15)22(25)26/h3-10,16H,2,11-13H2,1H3/t16-/m1/s1
InChIKeyDKRARZOGVZPMTD-MRXNPFEDSA-N
MW368.39 g/mol
LogP3.25
Rot. Bonds6

About (4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate

(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 1096995) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID1096995
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCCc1ccc(N2C[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2=O)cc1
InChIInChI=1S/C20H20N2O5/c1-2-14-3-7-17(8-4-14)21-12-16(11-19(21)23)20(24)27-13-15-5-9-18(10-6-15)22(25)26/h3-10,16H,2,11-13H2,1H3/t16-/m1/s1
InChIKeyDKRARZOGVZPMTD-MRXNPFEDSA-N
XLogP3.25
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 53.25
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

(4-nitrophenyl)methyl 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 2872535
(4-nitrophenyl)methyl (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8634494
[2-(methylamino)-2-oxoethyl] (3S)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524633
(3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 7144527
[2-(4-nitrophenyl)-2-oxoethyl] (3S)-1-[4-[(2S)-butan-2-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 987352
(4-bromophenyl)methyl (3S)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137506
(3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 6922046
ethyl (3S)-1-[4-[(4R)-4-ethoxycarbonyl-2-oxopyrrolidin-1-yl]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 94076249
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169802
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004004
[2-[4-(4-nitrobenzoyl)oxyphenyl]-2-oxoethyl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40877909
(4-nitrophenyl)methyl 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 2983175

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 1096995) is (4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is CCc1ccc(N2C[C@H](C(=O)OCc3ccc([N+](=O)[O-])cc3)CC2=O)cc1.
What is the InChIKey of (4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is DKRARZOGVZPMTD-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H20N2O5/c1-2-14-3-7-17(8-4-14)21-12-16(11-19(21)23)20(24)27-13-15-5-9-18(10-6-15)22(25)26/h3-10,16H,2,11-13H2,1H3/t16-/m1/s1.
What are the key properties of (4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl (3R)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 1096995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).