methyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate

C20H19F2NO4 — CID 58252358

IUPACmethyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CC1(OC=O)c1ccc(F)cc1F
InChIInChI=1S/C20H19F2NO4/c1-26-19(25)17-11-23(10-14-5-3-2-4-6-14)12-20(17,27-13-24)16-8-7-15(21)9-18(16)22/h2-9,13,17H,10-12H2,1H3
InChIKeyZMUNOXODHKVTHB-UHFFFAOYSA-N
MW375.37 g/mol
LogP2.64
Rot. Bonds6

About methyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate

methyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate (PubChem CID 58252358) has the molecular formula C20H19F2NO4 and a molecular weight of 375.37 g/mol. Its IUPAC name is methyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate
PubChem CID58252358
Molecular FormulaC20H19F2NO4
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Namemethyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(Cc2ccccc2)CC1(OC=O)c1ccc(F)cc1F
InChIInChI=1S/C20H19F2NO4/c1-26-19(25)17-11-23(10-14-5-3-2-4-6-14)12-20(17,27-13-24)16-8-7-15(21)9-18(16)22/h2-9,13,17H,10-12H2,1H3
InChIKeyZMUNOXODHKVTHB-UHFFFAOYSA-N
XLogP2.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate (CID 58252358) is methyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate is COC(=O)C1CN(Cc2ccccc2)CC1(OC=O)c1ccc(F)cc1F.
What is the InChIKey of methyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate?
The InChIKey is ZMUNOXODHKVTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO4/c1-26-19(25)17-11-23(10-14-5-3-2-4-6-14)12-20(17,27-13-24)16-8-7-15(21)9-18(16)22/h2-9,13,17H,10-12H2,1H3.
What are the key properties of methyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate?
methyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate has a molecular weight of 375.37 g/mol, XLogP of 2.64, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-4-(2,4-difluorophenyl)-4-formyloxypyrrolidine-3-carboxylate is sourced from PubChem (CID 58252358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).