2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate

C24H25ClFNO5 — CID 118259521

IUPAC2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCC(C)COC(=O)OC(=O)[C@]1(C)C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O
InChIInChI=1S/C24H25ClFNO5/c1-14(2)13-31-23(30)32-22(29)24(3)12-18(27-21(24)28)10-15-4-6-16(7-5-15)19-11-17(25)8-9-20(19)26/h4-9,11,14,18H,10,12-13H2,1-3H3,(H,27,28)/t18-,24-/m1/s1
InChIKeyQWDJVCANUVLTNO-HOYKHHGWSA-N
MW461.92 g/mol
LogP4.92
Rot. Bonds6

About 2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate

2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 118259521) has the molecular formula C24H25ClFNO5 and a molecular weight of 461.92 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate
PubChem CID118259521
Molecular FormulaC24H25ClFNO5
Molecular Weight461.92 g/mol
Exact Mass461.14
IUPAC Name2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate
SMILESCC(C)COC(=O)OC(=O)[C@]1(C)C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O
InChIInChI=1S/C24H25ClFNO5/c1-14(2)13-31-23(30)32-22(29)24(3)12-18(27-21(24)28)10-15-4-6-16(7-5-15)19-11-17(25)8-9-20(19)26/h4-9,11,14,18H,10,12-13H2,1-3H3,(H,27,28)/t18-,24-/m1/s1
InChIKeyQWDJVCANUVLTNO-HOYKHHGWSA-N
XLogP4.92
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

US10744104, Example 11-2
CID 86292749
ethyl (2S)-2-(3-chlorophenyl)-2-(4-fluorophenyl)-3-oxo-3-pyrrolidin-1-ylpropanoate
CID 135031177
(R)-4-(1-(5'-chloro-2'-fluorobiphenyl-4-yl)-4-ethoxy-4-oxobutan-2-ylamino)-4-oxobutanoic acid
CID 49822297
methyl 4-[[(2R)-1-[4-(3-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate
CID 59607592
Tert-butyl 4-[[1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate
CID 59607609
ethyl (3S)-4-[4-(3-chlorophenyl)phenyl]-3-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 59607639
tert-butyl 4-[[(2R)-1-[4-(3-chlorophenyl)-2-fluorophenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate
CID 59607682
methyl 4-[[(2R)-1-[4-(2-chloro-5-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoate
CID 59607688
4-[[(2R,3S)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 59607770
4-[[(2R,3R)-1-[4-(3-chlorophenyl)phenyl]-3-fluoro-4-methoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 59607880
4-[[1-[4-(5-Chloro-2-fluorophenyl)phenyl]-3-ethoxy-3-oxopropyl]amino]-4-oxobutanoic acid
CID 68080908
4-[[1-[4-(5-Chloro-2-fluorophenyl)phenyl]-4-ethoxy-4-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 68423525

Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of 2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate (CID 118259521) is 2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for 2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for 2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate is CC(C)COC(=O)OC(=O)[C@]1(C)C[C@@H](Cc2ccc(-c3cc(Cl)ccc3F)cc2)NC1=O.
What is the InChIKey of 2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate?
The InChIKey is QWDJVCANUVLTNO-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H25ClFNO5/c1-14(2)13-31-23(30)32-22(29)24(3)12-18(27-21(24)28)10-15-4-6-16(7-5-15)19-11-17(25)8-9-20(19)26/h4-9,11,14,18H,10,12-13H2,1-3H3,(H,27,28)/t18-,24-/m1/s1.
What are the key properties of 2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate?
2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 461.92 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl (3R,5R)-5-[[4-(5-chloro-2-fluorophenyl)phenyl]methyl]-3-methyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 118259521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).