butyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate

C22H23ClFNO4 — CID 142273599

IUPACbutyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C(=O)C(C(O)c2ccccc2F)CC1c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClFNO4/c1-2-3-12-29-22(28)25-19(14-8-10-15(23)11-9-14)13-17(21(25)27)20(26)16-6-4-5-7-18(16)24/h4-11,17,19-20,26H,2-3,12-13H2,1H3
InChIKeyCRKKICITAXAXRY-UHFFFAOYSA-N
MW419.88 g/mol
LogP5.04
Rot. Bonds6

About butyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate

butyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 142273599) has the molecular formula C22H23ClFNO4 and a molecular weight of 419.88 g/mol. Its IUPAC name is butyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate
PubChem CID142273599
Molecular FormulaC22H23ClFNO4
Molecular Weight419.88 g/mol
Exact Mass419.13
IUPAC Namebutyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1C(=O)C(C(O)c2ccccc2F)CC1c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClFNO4/c1-2-3-12-29-22(28)25-19(14-8-10-15(23)11-9-14)13-17(21(25)27)20(26)16-6-4-5-7-18(16)24/h4-11,17,19-20,26H,2-3,12-13H2,1H3
InChIKeyCRKKICITAXAXRY-UHFFFAOYSA-N
XLogP5.04
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.88
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[(2R)-2-[(E)-3-[3-(4-chlorophenyl)phenyl]-3-hydroxyprop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 44290262
Cambridge id 6883915
CID 2917724
(4E)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-[3-fluoro-4-(trifluoromethyl)phenyl]-1-(3-methoxypropyl)pyrrolidine-2,3-dione
CID 52937716
4-[3-(4-chlorobenzoyl)-2-(2-fluorophenyl)-4-hydroxy-5-oxo-2,5-dihydro-1H-pyrrol-1-yl]butanoic acid
CID 5900627
(4R)-4-benzyl-3-[(2S,3R)-3-(4-fluorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 176430323
4-[3-[(4-Chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 2889887
4-[(3Z)-3-[(4-chlorophenyl)-hydroxymethylidene]-2-(4-fluorophenyl)-4,5-dioxopyrrolidin-1-yl]butanoic acid
CID 5349060
(4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one
CID 11683353
(4S)-4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 89478914
4-benzyl-3-[(2R,3S)-2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 89478915
4-Benzyl-3-[2-(4-chloro-2-fluorophenyl)-3-(3-chlorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 123567354
tert-butyl (2S,5R)-2-(4-chlorophenyl)-5-[(R)-(3-fluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 172338590

Frequently Asked Questions

What is the IUPAC name of butyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of butyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate (CID 142273599) is butyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for butyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for butyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate is CCCCOC(=O)N1C(=O)C(C(O)c2ccccc2F)CC1c1ccc(Cl)cc1.
What is the InChIKey of butyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is CRKKICITAXAXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFNO4/c1-2-3-12-29-22(28)25-19(14-8-10-15(23)11-9-14)13-17(21(25)27)20(26)16-6-4-5-7-18(16)24/h4-11,17,19-20,26H,2-3,12-13H2,1H3.
What are the key properties of butyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate?
butyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 419.88 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(4-chlorophenyl)-3-[(2-fluorophenyl)-hydroxymethyl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 142273599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).