3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione

C18H16F4N2O5 — CID 167333856

IUPAC3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione
SMILESO=C1CC([C@H](C[C@H]2CCNC2=O)C(=O)COc2c(F)c(F)cc(F)c2F)C(=O)N1
InChIInChI=1S/C18H16F4N2O5/c19-10-5-11(20)15(22)16(14(10)21)29-6-12(25)8(3-7-1-2-23-17(7)27)9-4-13(26)24-18(9)28/h5,7-9H,1-4,6H2,(H,23,27)(H,24,26,28)/t7-,8+,9?/m1/s1
InChIKeyVCVHBODWZPALEE-WGTSGOJVSA-N
MW416.33 g/mol
LogP1.00
Rot. Bonds7

About 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione

3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione (PubChem CID 167333856) has the molecular formula C18H16F4N2O5 and a molecular weight of 416.33 g/mol. Its IUPAC name is 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione
PubChem CID167333856
Molecular FormulaC18H16F4N2O5
Molecular Weight416.33 g/mol
Exact Mass416.10
IUPAC Name3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione
SMILESO=C1CC([C@H](C[C@H]2CCNC2=O)C(=O)COc2c(F)c(F)cc(F)c2F)C(=O)N1
InChIInChI=1S/C18H16F4N2O5/c19-10-5-11(20)15(22)16(14(10)21)29-6-12(25)8(3-7-1-2-23-17(7)27)9-4-13(26)24-18(9)28/h5,7-9H,1-4,6H2,(H,23,27)(H,24,26,28)/t7-,8+,9?/m1/s1
InChIKeyVCVHBODWZPALEE-WGTSGOJVSA-N
XLogP1.00
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.33
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one
CID 175537606
(3S)-3-[2-amino-3-oxo-4-(2,3,5,6-tetrafluorophenoxy)butyl]pyrrolidin-2-one;hydrochloride
CID 175537684
(3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione
CID 167333886
N-[4-methyl-1-oxo-1-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]benzamide
CID 175537453
N-[2-oxo-2-[[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]ethyl]-1H-indole-2-carboxamide
CID 163226879
cyclopentylmethyl N-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]carbamate
CID 166169811
N-(2,6-difluorophenyl)-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
CID 166170094
tert-butyl N-[(2S)-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]-3-pyridin-2-ylpropan-2-yl]carbamate
CID 166169824
2-(2-methylpropyl)-N-[3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]-N'-phenylbutanediamide
CID 175537442
N-[(2,5-dichlorophenyl)methyl]-N'-[(2S)-4-methyl-1-oxo-1-[[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]amino]pentan-2-yl]oxamide
CID 166170078
N'-[(2,6-difluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide
CID 175537500
N'-[(2-fluorophenyl)methyl]-2-(2-methylpropyl)-N-[3-oxo-1-(2-oxopyrrolidin-3-yl)-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]butanediamide
CID 175537365

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione?
The IUPAC name of 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione (CID 167333856) is 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione is O=C1CC([C@H](C[C@H]2CCNC2=O)C(=O)COc2c(F)c(F)cc(F)c2F)C(=O)N1.
What is the InChIKey of 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione?
The InChIKey is VCVHBODWZPALEE-WGTSGOJVSA-N. The full InChI is InChI=1S/C18H16F4N2O5/c19-10-5-11(20)15(22)16(14(10)21)29-6-12(25)8(3-7-1-2-23-17(7)27)9-4-13(26)24-18(9)28/h5,7-9H,1-4,6H2,(H,23,27)(H,24,26,28)/t7-,8+,9?/m1/s1.
What are the key properties of 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione?
3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione has a molecular weight of 416.33 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]-4-(2,3,5,6-tetrafluorophenoxy)butan-2-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 167333856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).