tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C24H29F3N2O5 — CID 143447307

IUPACtert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(O)N[C@H]1c2ccc(OCc3cccc(C(F)(F)F)c3)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29F3N2O5/c1-23(2,3)34-22(31)29-11-10-16-13-18(8-9-19(16)20(29)28-21(30)32-4)33-14-15-6-5-7-17(12-15)24(25,26)27/h5-9,12-13,20-21,28,30H,10-11,14H2,1-4H3/t20-,21?/m1/s1
InChIKeyJPCIDZJUXRIQBM-VQCQRNETSA-N
MW482.50 g/mol
LogP4.59
Rot. Bonds6

About tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 143447307) has the molecular formula C24H29F3N2O5 and a molecular weight of 482.50 g/mol. Its IUPAC name is tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID143447307
Molecular FormulaC24H29F3N2O5
Molecular Weight482.50 g/mol
Exact Mass482.20
IUPAC Nametert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(O)N[C@H]1c2ccc(OCc3cccc(C(F)(F)F)c3)cc2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H29F3N2O5/c1-23(2,3)34-22(31)29-11-10-16-13-18(8-9-19(16)20(29)28-21(30)32-4)33-14-15-6-5-7-17(12-15)24(25,26)27/h5-9,12-13,20-21,28,30H,10-11,14H2,1-4H3/t20-,21?/m1/s1
InChIKeyJPCIDZJUXRIQBM-VQCQRNETSA-N
XLogP4.59
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 143447307) is tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(O)N[C@H]1c2ccc(OCc3cccc(C(F)(F)F)c3)cc2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is JPCIDZJUXRIQBM-VQCQRNETSA-N. The full InChI is InChI=1S/C24H29F3N2O5/c1-23(2,3)34-22(31)29-11-10-16-13-18(8-9-19(16)20(29)28-21(30)32-4)33-14-15-6-5-7-17(12-15)24(25,26)27/h5-9,12-13,20-21,28,30H,10-11,14H2,1-4H3/t20-,21?/m1/s1.
What are the key properties of tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 482.50 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-[[hydroxy(methoxy)methyl]amino]-6-[[3-(trifluoromethyl)phenyl]methoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 143447307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).