[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C21H20N2O7 — CID 9004012

IUPAC[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C21H20N2O7/c1-13(20(25)14-3-9-18(29-2)10-4-14)30-21(26)15-11-19(24)22(12-15)16-5-7-17(8-6-16)23(27)28/h3-10,13,15H,11-12H2,1-2H3/t13-,15-/m0/s1
InChIKeySGKIACVQFCDFER-ZFWWWQNUSA-N
MW412.40 g/mol
LogP2.77
Rot. Bonds7

About [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9004012) has the molecular formula C21H20N2O7 and a molecular weight of 412.40 g/mol. Its IUPAC name is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9004012
Molecular FormulaC21H20N2O7
Molecular Weight412.40 g/mol
Exact Mass412.13
IUPAC Name[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C21H20N2O7/c1-13(20(25)14-3-9-18(29-2)10-4-14)30-21(26)15-11-19(24)22(12-15)16-5-7-17(8-6-16)23(27)28/h3-10,13,15H,11-12H2,1-2H3/t13-,15-/m0/s1
InChIKeySGKIACVQFCDFER-ZFWWWQNUSA-N
XLogP2.77
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 52.77
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

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004011
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004099
[2-(4-methoxyanilino)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9169802
[(1S)-1-cyclopropylethyl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 95173629
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-5-oxo-1-(4-propan-2-yloxycarbonylphenyl)pyrrolidine-3-carboxylate
CID 1218770
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3R)-1-(2,5-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004163
[2-(3-methoxyphenyl)-2-oxoethyl] (3R)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004004
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] (3S)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004151
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (3R)-1-(2,4-dimethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7725429
[(2S)-1-oxo-1-phenylbutan-2-yl] (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1094826
[1-(4-methylphenyl)-1-oxopropan-2-yl] 1-(4-ethoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 11837784
[2-(4-nitrophenyl)-2-oxoethyl] 1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 3805812

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9004012) is [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(C(=O)[C@H](C)OC(=O)[C@H]2CC(=O)N(c3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is SGKIACVQFCDFER-ZFWWWQNUSA-N. The full InChI is InChI=1S/C21H20N2O7/c1-13(20(25)14-3-9-18(29-2)10-4-14)30-21(26)15-11-19(24)22(12-15)16-5-7-17(8-6-16)23(27)28/h3-10,13,15H,11-12H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 412.40 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-1-(4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9004012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).