benzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate

C20H19F2NO4 — CID 175452358

IUPACbenzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate
SMILESCCOC1(c2ccc(C(=O)OCc3ccccc3)cc2)CC(F)(F)C(=O)N1
InChIInChI=1S/C20H19F2NO4/c1-2-27-20(13-19(21,22)18(25)23-20)16-10-8-15(9-11-16)17(24)26-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,23,25)
InChIKeyGWPWZSKGXOTAMS-UHFFFAOYSA-N
MW375.37 g/mol
LogP3.39
Rot. Bonds6

About benzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate

benzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate (PubChem CID 175452358) has the molecular formula C20H19F2NO4 and a molecular weight of 375.37 g/mol. Its IUPAC name is benzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate.

Molecular Properties

Compound Namebenzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate
PubChem CID175452358
Molecular FormulaC20H19F2NO4
Molecular Weight375.37 g/mol
Exact Mass375.13
IUPAC Namebenzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate
SMILESCCOC1(c2ccc(C(=O)OCc3ccccc3)cc2)CC(F)(F)C(=O)N1
InChIInChI=1S/C20H19F2NO4/c1-2-27-20(13-19(21,22)18(25)23-20)16-10-8-15(9-11-16)17(24)26-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,23,25)
InChIKeyGWPWZSKGXOTAMS-UHFFFAOYSA-N
XLogP3.39
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(R)-[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate
CID 3247418
methyl 4-[[(1R,2R)-2-butylcyclopropyl]-[[4-(trifluoromethyl)benzoyl]amino]methyl]benzoate
CID 5771813
N-(1,1,1,3,3,3-hexafluoro-2-phenylmethoxypropan-2-yl)benzamide
CID 2817603
N-[1-(4-isopropylphenyl)propyl]-4-[(2,2,2-trifluoroethoxy)methyl]benzamide
CID 4748624
Ethyl 4-(1-benzyloxycarbonylaminocyclopropyl)-2,3,5-trifluorobenzoylacetate
CID 10388243
methyl 4-[(E,4R)-5-[(3,5-difluorophenyl)methylamino]-2,4-dimethyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459542
methyl 4-[(E,4R)-4-methyl-5-(methylamino)-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459553
methyl 4-[(E,4R)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)-5-(2-pyrrolidin-1-ylethylamino)pent-2-enyl]benzoate
CID 5459554
methyl 4-[(E,4R)-5-(ethylamino)-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459558
methyl 4-[(Z,4R)-5-(cyclohexylamino)-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459574
methyl 4-[(Z,4R)-5-[(3,5-difluorophenyl)methylamino]-2-fluoro-4-methyl-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
CID 5459576
N-[1-[(3S,5R)-5-(2,4,5-trifluorophenyl)oxolan-3-yl]cyclobutyl]benzamide
CID 134953084

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate?
The IUPAC name of benzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate (CID 175452358) is benzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate.
What is the SMILES notation for benzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate?
The canonical SMILES for benzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate is CCOC1(c2ccc(C(=O)OCc3ccccc3)cc2)CC(F)(F)C(=O)N1.
What is the InChIKey of benzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate?
The InChIKey is GWPWZSKGXOTAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2NO4/c1-2-27-20(13-19(21,22)18(25)23-20)16-10-8-15(9-11-16)17(24)26-12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,23,25).
What are the key properties of benzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate?
benzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate has a molecular weight of 375.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-ethoxy-4,4-difluoro-5-oxopyrrolidin-2-yl)benzoate is sourced from PubChem (CID 175452358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).