tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C19H27NO4 — CID 121278958

IUPACtert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CCc1cccc2c1CCN(C(=O)OC(C)(C)C)[C@H]2C
InChIInChI=1S/C19H27NO4/c1-13-15-8-6-7-14(9-10-17(21)23-5)16(15)11-12-20(13)18(22)24-19(2,3)4/h6-8,13H,9-12H2,1-5H3/t13-/m0/s1
InChIKeyYPWQQEYFVLOTDF-ZDUSSCGKSA-N
MW333.43 g/mol
LogP3.65
Rot. Bonds3

About tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 121278958) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID121278958
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Nametert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOC(=O)CCc1cccc2c1CCN(C(=O)OC(C)(C)C)[C@H]2C
InChIInChI=1S/C19H27NO4/c1-13-15-8-6-7-14(9-10-17(21)23-5)16(15)11-12-20(13)18(22)24-19(2,3)4/h6-8,13H,9-12H2,1-5H3/t13-/m0/s1
InChIKeyYPWQQEYFVLOTDF-ZDUSSCGKSA-N
XLogP3.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 1,5-dimethyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 149428557
tert-butyl 5-iodo-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171086813
tert-butyl 1-(3-methoxy-3-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 175898780
tert-butyl 6-(3-ethoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 164531354
tert-butyl 4-bromo-1-methyl-1,3-dihydroisoindole-2-carboxylate
CID 130430527
2-O-tert-butyl 1-O-methyl 5-(methylamino)-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 156571981
tert-butyl 7-methyl-3-oxo-1,4,5,7-tetrahydro-[1,2]oxazolo[3,4-c]pyridine-6-carboxylate
CID 83851325
2-O-tert-butyl 1-O-methyl (1R)-5-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 129389054
tert-butyl (1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 86327718
tert-butyl 2-(3-ethyl-2-methylphenyl)pyrrolidine-1-carboxylate
CID 143322624
tert-butyl 7-methoxy-1-methyl-6-(propylaminomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 112721811
ethyl 1-methyl-5-[(E)-2-phenylethenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11120813

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 121278958) is tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is COC(=O)CCc1cccc2c1CCN(C(=O)OC(C)(C)C)[C@H]2C.
What is the InChIKey of tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is YPWQQEYFVLOTDF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27NO4/c1-13-15-8-6-7-14(9-10-17(21)23-5)16(15)11-12-20(13)18(22)24-19(2,3)4/h6-8,13H,9-12H2,1-5H3/t13-/m0/s1.
What are the key properties of tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-5-(3-methoxy-3-oxopropyl)-1-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 121278958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).