(4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C19H17NO5 — CID 9057130

IUPAC(4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(C=O)cc3)CC2=O)cc1
InChIInChI=1S/C19H17NO5/c1-24-16-8-4-15(5-9-16)20-11-14(10-18(20)22)19(23)25-17-6-2-13(12-21)3-7-17/h2-9,12,14H,10-11H2,1H3/t14-/m0/s1
InChIKeyJARRNVQSXYBHHA-AWEZNQCLSA-N
MW339.35 g/mol
LogP2.47
Rot. Bonds5

About (4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

(4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9057130) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is (4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9057130
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name(4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccc(N2C[C@@H](C(=O)Oc3ccc(C=O)cc3)CC2=O)cc1
InChIInChI=1S/C19H17NO5/c1-24-16-8-4-15(5-9-16)20-11-14(10-18(20)22)19(23)25-17-6-2-13(12-21)3-7-17/h2-9,12,14H,10-11H2,1H3/t14-/m0/s1
InChIKeyJARRNVQSXYBHHA-AWEZNQCLSA-N
XLogP2.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
(4-formylphenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056884
(4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056824
(4-methoxyphenyl) (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220496
(4-methoxycarbonylphenyl) (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057135
(4-benzylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057134
(4-methoxyphenyl) 1-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 43044149
(4-bromophenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056880
(3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 704642
(3S)-1-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 68615651
1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylic acid
CID 46779179
(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5138489

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9057130) is (4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccc(N2C[C@@H](C(=O)Oc3ccc(C=O)cc3)CC2=O)cc1.
What is the InChIKey of (4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is JARRNVQSXYBHHA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17NO5/c1-24-16-8-4-15(5-9-16)20-11-14(10-18(20)22)19(23)25-17-6-2-13(12-21)3-7-17/h2-9,12,14H,10-11H2,1H3/t14-/m0/s1.
What are the key properties of (4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9057130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).