[[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate

C19H19Cl2NO4 — CID 10668436

IUPAC[[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate
SMILESCC(=O)OC(c1ccco1)[C@@]1(Cl)C(=O)N(Cc2ccccc2)C[C@@H]1CCl
InChIInChI=1S/C19H19Cl2NO4/c1-13(23)26-17(16-8-5-9-25-16)19(21)15(10-20)12-22(18(19)24)11-14-6-3-2-4-7-14/h2-9,15,17H,10-12H2,1H3/t15-,17?,19+/m0/s1
InChIKeyUFTHZLBFFZRLNZ-APROBQCTSA-N
MW396.27 g/mol
LogP3.76
Rot. Bonds6

About [[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate

[[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate (PubChem CID 10668436) has the molecular formula C19H19Cl2NO4 and a molecular weight of 396.27 g/mol. Its IUPAC name is [[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate.

Molecular Properties

Compound Name[[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate
PubChem CID10668436
Molecular FormulaC19H19Cl2NO4
Molecular Weight396.27 g/mol
Exact Mass395.07
IUPAC Name[[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate
SMILESCC(=O)OC(c1ccco1)[C@@]1(Cl)C(=O)N(Cc2ccccc2)C[C@@H]1CCl
InChIInChI=1S/C19H19Cl2NO4/c1-13(23)26-17(16-8-5-9-25-16)19(21)15(10-20)12-22(18(19)24)11-14-6-3-2-4-7-14/h2-9,15,17H,10-12H2,1H3/t15-,17?,19+/m0/s1
InChIKeyUFTHZLBFFZRLNZ-APROBQCTSA-N
XLogP3.76
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3S,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidine-3-carboxylate
CID 10496631
1-benzyl-N-[2-(furan-2-yl)-2-hydroxyethyl]-5-oxopyrrolidine-3-carboxamide
CID 78868466
(3S,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987589
(3R,4R)-1-benzyl-3-chloro-4-(dichloromethyl)-3-methylpyrrolidin-2-one
CID 100987586
methyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 74066079
3-acetyl-1-benzylazetidin-2-one
CID 13222627
(7R)-5-benzyl-7-hydroxy-5-azaspiro[2.4]heptan-4-one
CID 10751244
1-benzyl-3,3-difluoro-4-hydroxypyrrolidin-2-one
CID 131329119
1-(furan-2-yl)ethyl 2-phenylacetate
CID 14353399
(3R,4S)-1-benzyl-3-chloro-4-(2-chloropropan-2-yl)-3-propylpyrrolidin-2-one
CID 100987573
(4R)-1-benzyl-4-(furan-2-yl)pyrrolidin-2-one
CID 102377410
1-benzyl-N-[2-(furan-2-carbonylamino)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 108539005

Frequently Asked Questions

What is the IUPAC name of [[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate?
The IUPAC name of [[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate (CID 10668436) is [[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate.
What is the SMILES notation for [[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate?
The canonical SMILES for [[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate is CC(=O)OC(c1ccco1)[C@@]1(Cl)C(=O)N(Cc2ccccc2)C[C@@H]1CCl.
What is the InChIKey of [[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate?
The InChIKey is UFTHZLBFFZRLNZ-APROBQCTSA-N. The full InChI is InChI=1S/C19H19Cl2NO4/c1-13(23)26-17(16-8-5-9-25-16)19(21)15(10-20)12-22(18(19)24)11-14-6-3-2-4-7-14/h2-9,15,17H,10-12H2,1H3/t15-,17?,19+/m0/s1.
What are the key properties of [[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate?
[[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate has a molecular weight of 396.27 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3R,4R)-1-benzyl-3-chloro-4-(chloromethyl)-2-oxopyrrolidin-3-yl]-(furan-2-yl)methyl] acetate is sourced from PubChem (CID 10668436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).