(3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione

C21H26F4N2O4 — CID 167333886

IUPAC(3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione
SMILESCC(C)C[C@H](N)C(=O)CC(C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C21H26F4N2O4/c1-10(2)5-15(26)16(28)7-12(6-11-3-4-27-21(11)30)17(29)9-31-20-18(24)13(22)8-14(23)19(20)25/h8,10-12,15H,3-7,9,26H2,1-2H3,(H,27,30)/t11-,12?,15-/m0/s1
InChIKeyIEVVUMXBIFNMJU-BQELKBSMSA-N
MW446.44 g/mol
LogP2.67
Rot. Bonds11

About (3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione

(3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione (PubChem CID 167333886) has the molecular formula C21H26F4N2O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is (3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione.

Molecular Properties

Compound Name(3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione
PubChem CID167333886
Molecular FormulaC21H26F4N2O4
Molecular Weight446.44 g/mol
Exact Mass446.18
IUPAC Name(3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione
SMILESCC(C)C[C@H](N)C(=O)CC(C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C21H26F4N2O4/c1-10(2)5-15(26)16(28)7-12(6-11-3-4-27-21(11)30)17(29)9-31-20-18(24)13(22)8-14(23)19(20)25/h8,10-12,15H,3-7,9,26H2,1-2H3,(H,27,30)/t11-,12?,15-/m0/s1
InChIKeyIEVVUMXBIFNMJU-BQELKBSMSA-N
XLogP2.67
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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
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
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
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)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
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
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
N-(2-chlorophenyl)-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 166170299
N-(2,3-dimethylphenyl)-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 166170003
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

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione?
The IUPAC name of (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) is (3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione.
What is the SMILES notation for (3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione?
The canonical SMILES for (3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione is CC(C)C[C@H](N)C(=O)CC(C[C@@H]1CCNC1=O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione?
The InChIKey is IEVVUMXBIFNMJU-BQELKBSMSA-N. The full InChI is InChI=1S/C21H26F4N2O4/c1-10(2)5-15(26)16(28)7-12(6-11-3-4-27-21(11)30)17(29)9-31-20-18(24)13(22)8-14(23)19(20)25/h8,10-12,15H,3-7,9,26H2,1-2H3,(H,27,30)/t11-,12?,15-/m0/s1.
What are the key properties of (3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione?
(3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione has a molecular weight of 446.44 g/mol, XLogP of 2.67, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-amino-8-methyl-3-[[(3R)-2-oxopyrrolidin-3-yl]methyl]-1-(2,3,5,6-tetrafluorophenoxy)nonane-2,5-dione is sourced from PubChem (CID 167333886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).