tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

C15H20ClFN2O3 — CID 147757104

IUPACtert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Cl)cc(F)c(O)c2[C@H]1CN
InChIInChI=1S/C15H20ClFN2O3/c1-15(2,3)22-14(21)19-5-4-8-9(16)6-10(17)13(20)12(8)11(19)7-18/h6,11,20H,4-5,7,18H2,1-3H3/t11-/m1/s1
InChIKeyHDIKMTMLVQATQW-LLVKDONJSA-N
MW330.79 g/mol
LogP2.98
Rot. Bonds1

About tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 147757104) has the molecular formula C15H20ClFN2O3 and a molecular weight of 330.79 g/mol. Its IUPAC name is tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID147757104
Molecular FormulaC15H20ClFN2O3
Molecular Weight330.79 g/mol
Exact Mass330.11
IUPAC Nametert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2c(Cl)cc(F)c(O)c2[C@H]1CN
InChIInChI=1S/C15H20ClFN2O3/c1-15(2,3)22-14(21)19-5-4-8-9(16)6-10(17)13(20)12(8)11(19)7-18/h6,11,20H,4-5,7,18H2,1-3H3/t11-/m1/s1
InChIKeyHDIKMTMLVQATQW-LLVKDONJSA-N
XLogP2.98
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

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
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)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95473848
tert-butyl (1S)-5-chloro-8-hydroxy-1-[(3-oxomorpholin-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156901607
tert-butyl 1-(difluoromethyl)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175848311
tert-butyl 1-(aminomethyl)-3,4-dihydro-1H-2,7-naphthyridine-2-carboxylate
CID 171786791
tert-butyl 8-(aminomethyl)-6,8-dihydro-5H-1,7-naphthyridine-7-carboxylate
CID 171786850
tert-butyl 5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(1,3-dioxoisoindol-2-yl)methyl]-7-fluoro-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 156770428
tert-butyl 5-chloro-8-methoxy-1-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 170245527
tert-butyl 1-(difluoromethoxy)-5-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175848303
tert-butyl (2S)-2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 96612564
tert-butyl 2-ethyl-3-oxopyrrolidine-1-carboxylate
CID 82394195

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 147757104) is tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1CCc2c(Cl)cc(F)c(O)c2[C@H]1CN.
What is the InChIKey of tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is HDIKMTMLVQATQW-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20ClFN2O3/c1-15(2,3)22-14(21)19-5-4-8-9(16)6-10(17)13(20)12(8)11(19)7-18/h6,11,20H,4-5,7,18H2,1-3H3/t11-/m1/s1.
What are the key properties of tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 330.79 g/mol, XLogP of 2.98, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-1-(aminomethyl)-5-chloro-7-fluoro-8-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 147757104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).