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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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).