methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate

C13H13F2NO4 — CID 115970979

IUPACmethyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H13F2NO4/c1-20-13(19)11-5-8(17)6-16(11)12(18)9-3-2-7(14)4-10(9)15/h2-4,8,11,17H,5-6H2,1H3
InChIKeyULNCNBBEARNIMJ-UHFFFAOYSA-N
MW285.25 g/mol
LogP0.71
Rot. Bonds2

About methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate

methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 115970979) has the molecular formula C13H13F2NO4 and a molecular weight of 285.25 g/mol. Its IUPAC name is methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID115970979
Molecular FormulaC13H13F2NO4
Molecular Weight285.25 g/mol
Exact Mass285.08
IUPAC Namemethyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C13H13F2NO4/c1-20-13(19)11-5-8(17)6-16(11)12(18)9-3-2-7(14)4-10(9)15/h2-4,8,11,17H,5-6H2,1H3
InChIKeyULNCNBBEARNIMJ-UHFFFAOYSA-N
XLogP0.71
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(2,4-dimethylbenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115971329
methyl 1-(3-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 107955996
methyl 1-(5-chloro-2-methoxybenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970982
methyl 4-hydroxy-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 112632486
methyl 4-hydroxy-1-(2-hydroxy-5-iodobenzoyl)pyrrolidine-2-carboxylate
CID 107732268
1-(2-chloro-4-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 16774023
methyl 4-hydroxy-1-(4-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 19011715
methyl (2S,4S)-4-chloro-1-(2,4-dichlorobenzoyl)pyrrolidine-2-carboxylate
CID 1480329
1-(4-bromo-2-fluorobenzoyl)-4-hydroxypyrrolidine-2-carboxamide
CID 60954722
methyl (2S,4S)-1-(furan-2-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 1480349
methyl (2S,4R)-1-(6-chloro-2-oxochromene-3-carbonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 171910670
methyl 1-(2-fluorobenzoyl)-4-(2-fluorophenoxy)pyrrolidine-2-carboxylate
CID 90620074

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate (CID 115970979) is methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1C(=O)c1ccc(F)cc1F.
What is the InChIKey of methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is ULNCNBBEARNIMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO4/c1-20-13(19)11-5-8(17)6-16(11)12(18)9-3-2-7(14)4-10(9)15/h2-4,8,11,17H,5-6H2,1H3.
What are the key properties of methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 285.25 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 115970979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).