ethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate

C11H14FN3O3 — CID 154618020

IUPACethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC[C@@H]1c1cc(F)n(C)n1
InChIInChI=1S/C11H14FN3O3/c1-3-18-11(17)9-6(5-13-10(9)16)7-4-8(12)15(2)14-7/h4,6,9H,3,5H2,1-2H3,(H,13,16)/t6-,9-/m1/s1
InChIKeyYRZWKPOSCORNSN-HZGVNTEJSA-N
MW255.25 g/mol
LogP-0.05
Rot. Bonds3

About ethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate

ethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate (PubChem CID 154618020) has the molecular formula C11H14FN3O3 and a molecular weight of 255.25 g/mol. Its IUPAC name is ethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate
PubChem CID154618020
Molecular FormulaC11H14FN3O3
Molecular Weight255.25 g/mol
Exact Mass255.10
IUPAC Nameethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)NC[C@@H]1c1cc(F)n(C)n1
InChIInChI=1S/C11H14FN3O3/c1-3-18-11(17)9-6(5-13-10(9)16)7-4-8(12)15(2)14-7/h4,6,9H,3,5H2,1-2H3,(H,13,16)/t6-,9-/m1/s1
InChIKeyYRZWKPOSCORNSN-HZGVNTEJSA-N
XLogP-0.05
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.25
LogP ≤ 5-0.05
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

(3S)-N-[2-(1,5-dimethylpyrazol-3-yl)ethyl]oxolane-3-carboxamide
CID 124875006
ethyl (3R,4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate
CID 154617854
(3R,4R)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid
CID 154617883
(3R,4R)-4-[1-Methyl-5-(trifluoromethyl)pyrazol-3-YL]-2-oxo-pyrrolidine-3-carboxylic acid
CID 154617978
ethyl (3R,4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate
CID 154618002
(3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 154618008
ethyl (3R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate
CID 154618029
ethyl (4R)-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylate
CID 154673845
1-Methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxylic acid
CID 155024409
(3R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 155024480
(3R,4R)-4-[[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methyl]-2-oxopyrrolidine-3-carboxylic acid
CID 155053945
ethyl (4S)-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-oxopyrrolidine-3-carboxylate
CID 174336326

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate (CID 154618020) is ethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate is CCOC(=O)[C@H]1C(=O)NC[C@@H]1c1cc(F)n(C)n1.
What is the InChIKey of ethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate?
The InChIKey is YRZWKPOSCORNSN-HZGVNTEJSA-N. The full InChI is InChI=1S/C11H14FN3O3/c1-3-18-11(17)9-6(5-13-10(9)16)7-4-8(12)15(2)14-7/h4,6,9H,3,5H2,1-2H3,(H,13,16)/t6-,9-/m1/s1.
What are the key properties of ethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate?
ethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate has a molecular weight of 255.25 g/mol, XLogP of -0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R)-4-(5-fluoro-1-methylpyrazol-3-yl)-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 154618020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).