tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C21H26ClF3N2O4 — CID 170245527

IUPACtert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(Cl)c2c1C(CN1CC(C(F)(F)F)CC1=O)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H26ClF3N2O4/c1-20(2,3)31-19(29)27-8-7-13-14(22)5-6-16(30-4)18(13)15(27)11-26-10-12(9-17(26)28)21(23,24)25/h5-6,12,15H,7-11H2,1-4H3
InChIKeyZICMWYLOYQESQI-UHFFFAOYSA-N
MW462.90 g/mol
LogP4.59
Rot. Bonds3

About tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 170245527) has the molecular formula C21H26ClF3N2O4 and a molecular weight of 462.90 g/mol. Its IUPAC name is tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID170245527
Molecular FormulaC21H26ClF3N2O4
Molecular Weight462.90 g/mol
Exact Mass462.15
IUPAC Nametert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOc1ccc(Cl)c2c1C(CN1CC(C(F)(F)F)CC1=O)N(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C21H26ClF3N2O4/c1-20(2,3)31-19(29)27-8-7-13-14(22)5-6-16(30-4)18(13)15(27)11-26-10-12(9-17(26)28)21(23,24)25/h5-6,12,15H,7-11H2,1-4H3
InChIKeyZICMWYLOYQESQI-UHFFFAOYSA-N
XLogP4.59
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.90
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156901607
tert-butyl 5,8-dimethoxy-1-(2-oxo-2-propan-2-yloxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101422689
tert-butyl 1-(aminomethyl)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166928084
tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 147757104
tert-butyl (1R)-5-chloro-7-fluoro-8-hydroxy-1-[2-(6-oxo-5-azaspiro[2.4]heptan-5-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166928045
1-[[(1S)-5-chloro-2-(cyclopentanecarbonyl)-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927858
tert-butyl (2S)-2-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 11934895
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195
1-[[(1S)-5-chloro-8-[[5-(2-methoxyethyl)-1-methyltriazol-4-yl]methoxy]-2-[(1R,2S)-2-methylcyclohexanecarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]methyl]pyrrolidin-2-one
CID 175927918
tert-butyl 1-(3-phenoxypropyl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 162537266
2-[(1S)-5-chloro-8-(imidazo[1,2-a]pyrimidin-2-ylmethoxy)-1-[(2-oxopyrrolidin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
CID 175598523

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 170245527) is tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1ccc(Cl)c2c1C(CN1CC(C(F)(F)F)CC1=O)N(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is ZICMWYLOYQESQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N2O4/c1-20(2,3)31-19(29)27-8-7-13-14(22)5-6-16(30-4)18(13)15(27)11-26-10-12(9-17(26)28)21(23,24)25/h5-6,12,15H,7-11H2,1-4H3.
What are the key properties of tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 462.90 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 170245527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).