(4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

C20H18N2O7 — CID 9057676

IUPAC(4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Oc2ccc(C(C)=O)cc2)CC1=O
InChIInChI=1S/C20H18N2O7/c1-12(23)13-3-6-16(7-4-13)29-20(25)14-9-19(24)21(11-14)17-8-5-15(22(26)27)10-18(17)28-2/h3-8,10,14H,9,11H2,1-2H3/t14-/m0/s1
InChIKeyOQYDVDLNCVYKPT-AWEZNQCLSA-N
MW398.37 g/mol
LogP2.76
Rot. Bonds6

About (4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate

(4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057676) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is (4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057676
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name(4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Oc2ccc(C(C)=O)cc2)CC1=O
InChIInChI=1S/C20H18N2O7/c1-12(23)13-3-6-16(7-4-13)29-20(25)14-9-19(24)21(11-14)17-8-5-15(22(26)27)10-18(17)28-2/h3-8,10,14H,9,11H2,1-2H3/t14-/m0/s1
InChIKeyOQYDVDLNCVYKPT-AWEZNQCLSA-N
XLogP2.76
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 52.76
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-(4-acetylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056569
(4-nitrophenyl) (3R)-1-(2-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057519
(3R)-N-(3,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056606
(3S)-N-(4-chlorophenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056567
(4-nitrophenyl) 1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42997291
(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075980
4-ethynyl-1-(2-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 168500823
(4-methoxyphenyl) (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057175
(3R)-N-benzyl-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056588
(3S)-N-(2,5-dimethylphenyl)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxamide
CID 9056575
(4-methoxycarbonylphenyl) (3S)-1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8961297
(4-methoxyphenyl) 1-(2-methoxy-5-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42999797

Frequently Asked Questions

What is the IUPAC name of (4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057676) is (4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is COc1cc([N+](=O)[O-])ccc1N1C[C@@H](C(=O)Oc2ccc(C(C)=O)cc2)CC1=O.
What is the InChIKey of (4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OQYDVDLNCVYKPT-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H18N2O7/c1-12(23)13-3-6-16(7-4-13)29-20(25)14-9-19(24)21(11-14)17-8-5-15(22(26)27)10-18(17)28-2/h3-8,10,14H,9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of (4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate?
(4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 398.37 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) (3S)-1-(2-methoxy-4-nitrophenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).