methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate

C12H13FN2O4 — CID 122582976

IUPACmethyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC[C@@H]1c1ncc(OC)cc1F
InChIInChI=1S/C12H13FN2O4/c1-18-6-3-8(13)10(14-4-6)7-5-15-11(16)9(7)12(17)19-2/h3-4,7,9H,5H2,1-2H3,(H,15,16)/t7-,9-/m0/s1
InChIKeySJUOPYVCWVMBOU-CBAPKCEASA-N
MW268.24 g/mol
LogP0.23
Rot. Bonds3

About methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate

methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 122582976) has the molecular formula C12H13FN2O4 and a molecular weight of 268.24 g/mol. Its IUPAC name is methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate
PubChem CID122582976
Molecular FormulaC12H13FN2O4
Molecular Weight268.24 g/mol
Exact Mass268.09
IUPAC Namemethyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C(=O)NC[C@@H]1c1ncc(OC)cc1F
InChIInChI=1S/C12H13FN2O4/c1-18-6-3-8(13)10(14-4-6)7-5-15-11(16)9(7)12(17)19-2/h3-4,7,9H,5H2,1-2H3,(H,15,16)/t7-,9-/m0/s1
InChIKeySJUOPYVCWVMBOU-CBAPKCEASA-N
XLogP0.23
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.23
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

methyl (3S,4R)-4-[2,6-difluoro-4-(trideuteriomethoxy)phenyl]-2-oxopyrrolidine-3-carboxylate
CID 142352449
methyl (3S,4R)-4-(4-chloro-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylate
CID 134531876
methyl (4S)-4-(3-methoxyphenyl)-2-oxopyrrolidine-3-carboxylate
CID 134409869
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-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylate
CID 118132849
methyl (3S,4S)-2-oxo-4-pyridin-3-ylpyrrolidine-3-carboxylate
CID 97416726
4-methoxycarbonyl-5-oxopyrrolidine-3-carboxylic acid
CID 121340104
methyl (3S,4R)-4-(4-methylthiophen-2-yl)-2-oxopyrrolidine-3-carboxylate
CID 122583066
1-(6-chloro-3-pyridinyl)-3-[4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]urea
CID 122583030
4-(4-ethoxy-2,6-difluorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 126643866
1-[(4S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 118132943

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate (CID 122582976) is methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate is COC(=O)[C@@H]1C(=O)NC[C@@H]1c1ncc(OC)cc1F.
What is the InChIKey of methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is SJUOPYVCWVMBOU-CBAPKCEASA-N. The full InChI is InChI=1S/C12H13FN2O4/c1-18-6-3-8(13)10(14-4-6)7-5-15-11(16)9(7)12(17)19-2/h3-4,7,9H,5H2,1-2H3,(H,15,16)/t7-,9-/m0/s1.
What are the key properties of methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 268.24 g/mol, XLogP of 0.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(3-fluoro-5-methoxy-2-pyridinyl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 122582976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).