methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate

C12H10ClF2NO3 — CID 134531876

IUPACmethyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc(Cl)cc1F
InChIInChI=1S/C12H10ClF2NO3/c1-19-12(18)10-6(4-16-11(10)17)9-7(14)2-5(13)3-8(9)15/h2-3,6,10H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1
InChIKeyVJRBOEOOLDGZKB-WKEGUHRASA-N
MW289.67 g/mol
LogP1.62
Rot. Bonds2

About methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate

methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 134531876) has the molecular formula C12H10ClF2NO3 and a molecular weight of 289.67 g/mol. Its IUPAC name is methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID134531876
Molecular FormulaC12H10ClF2NO3
Molecular Weight289.67 g/mol
Exact Mass289.03
IUPAC Namemethyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc(Cl)cc1F
InChIInChI=1S/C12H10ClF2NO3/c1-19-12(18)10-6(4-16-11(10)17)9-7(14)2-5(13)3-8(9)15/h2-3,6,10H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1
InChIKeyVJRBOEOOLDGZKB-WKEGUHRASA-N
XLogP1.62
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.67
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate
CID 118132849
methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate
CID 142352449
ethyl (3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 142493746
(3R,4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 118132861
methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate
CID 122582976
1-[1-(3,5-dichlorophenyl)cyclopropyl]-3-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 142493803
4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 126643866
methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate
CID 122583066
4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide
CID 146648734
methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 134409869
methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 97416726
4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid
CID 121340104

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate (CID 134531876) is methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC[C@H]1c1c(F)cc(Cl)cc1F.
What is the InChIKey of methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is VJRBOEOOLDGZKB-WKEGUHRASA-N. The full InChI is InChI=1S/C12H10ClF2NO3/c1-19-12(18)10-6(4-16-11(10)17)9-7(14)2-5(13)3-8(9)15/h2-3,6,10H,4H2,1H3,(H,16,17)/t6-,10-/m0/s1.
What are the key properties of methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 289.67 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 134531876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).