(4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

C19H17NO4 — CID 9056824

IUPAC(4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@H](C(=O)Oc3ccc(C=O)cc3)CC2=O)cc1
InChIInChI=1S/C19H17NO4/c1-13-2-6-16(7-3-13)20-11-15(10-18(20)22)19(23)24-17-8-4-14(12-21)5-9-17/h2-9,12,15H,10-11H2,1H3/t15-/m1/s1
InChIKeyXGALVCMYWDZHIY-OAHLLOKOSA-N
MW323.35 g/mol
LogP2.77
Rot. Bonds4

About (4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate

(4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 9056824) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is (4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name(4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID9056824
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name(4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(N2C[C@H](C(=O)Oc3ccc(C=O)cc3)CC2=O)cc1
InChIInChI=1S/C19H17NO4/c1-13-2-6-16(7-3-13)20-11-15(10-18(20)22)19(23)24-17-8-4-14(12-21)5-9-17/h2-9,12,15H,10-11H2,1H3/t15-/m1/s1
InChIKeyXGALVCMYWDZHIY-OAHLLOKOSA-N
XLogP2.77
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-formylphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057130
(4-tert-butylphenyl) 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 5138489
(4-formylphenyl) (3S)-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056884
(4-ethylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1218876
(4-methoxyphenyl) (3S)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057140
(4-methylphenyl) 1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidine-3-carboxylate
CID 43059386
(4-methoxyphenyl) (3R)-1-(4-chlorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 7220496
(4-bromophenyl) (3R)-1-(3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057289
(3,5-dimethylphenyl) (3R)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9056985
(3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 778085
(3,5-dimethylphenyl) (3R)-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7451631
(4-methoxycarbonylphenyl) (3R)-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057135

Frequently Asked Questions

What is the IUPAC name of (4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of (4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 9056824) is (4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for (4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for (4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is Cc1ccc(N2C[C@H](C(=O)Oc3ccc(C=O)cc3)CC2=O)cc1.
What is the InChIKey of (4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is XGALVCMYWDZHIY-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H17NO4/c1-13-2-6-16(7-3-13)20-11-15(10-18(20)22)19(23)24-17-8-4-14(12-21)5-9-17/h2-9,12,15H,10-11H2,1H3/t15-/m1/s1.
What are the key properties of (4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
(4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-formylphenyl) (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9056824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).