tert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate

C20H26F3N3O4 — CID 55850560

IUPACtert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate
SMILESCN(Cc1cccc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26F3N3O4/c1-19(2,3)30-18(29)25(4)10-13-6-5-7-15(8-13)24-17(28)14-9-16(27)26(11-14)12-20(21,22)23/h5-8,14H,9-12H2,1-4H3,(H,24,28)
InChIKeyWIMBECUBMSFNEP-UHFFFAOYSA-N
MW429.44 g/mol
LogP3.40
Rot. Bonds5

About tert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate

tert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate (PubChem CID 55850560) has the molecular formula C20H26F3N3O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate
PubChem CID55850560
Molecular FormulaC20H26F3N3O4
Molecular Weight429.44 g/mol
Exact Mass429.19
IUPAC Nametert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate
SMILESCN(Cc1cccc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)c1)C(=O)OC(C)(C)C
InChIInChI=1S/C20H26F3N3O4/c1-19(2,3)30-18(29)25(4)10-13-6-5-7-15(8-13)24-17(28)14-9-16(27)26(11-14)12-20(21,22)23/h5-8,14H,9-12H2,1-4H3,(H,24,28)
InChIKeyWIMBECUBMSFNEP-UHFFFAOYSA-N
XLogP3.40
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[3-[[1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carbonyl]amino]phenyl]methyl]-N-methylcarbamate
CID 55850555
tert-butyl N-[[3-[(2,2-dichlorocyclopropanecarbonyl)amino]phenyl]methyl]-N-methylcarbamate
CID 78866397
N-[3-[(dimethylamino)methyl]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 86931938
2-methyl-2-[4-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]propanoic acid
CID 119253907
N-(4-bromo-3-methylphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 55604591
tert-butyl N-methyl-N-[[3-(propan-2-ylamino)phenyl]methyl]carbamate
CID 103892836
N-[[3-(dimethylamino)phenyl]methyl]-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 51100823
(3R)-N-[3-(diethylaminomethyl)phenyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 94143241
(3S)-N-[3-(diethylaminomethyl)phenyl]-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxamide
CID 94143242
N-(3-amino-4-methoxyphenyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119420226
tert-butyl 4-[[3-[[acetyl(methyl)amino]methyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 38583979
N-[3-[[acetyl(methyl)amino]methyl]phenyl]-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55653934

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate (CID 55850560) is tert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate is CN(Cc1cccc(NC(=O)C2CC(=O)N(CC(F)(F)F)C2)c1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate?
The InChIKey is WIMBECUBMSFNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O4/c1-19(2,3)30-18(29)25(4)10-13-6-5-7-15(8-13)24-17(28)14-9-16(27)26(11-14)12-20(21,22)23/h5-8,14H,9-12H2,1-4H3,(H,24,28).
What are the key properties of tert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate?
tert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate has a molecular weight of 429.44 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[3-[[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]phenyl]methyl]carbamate is sourced from PubChem (CID 55850560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).