tert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

C20H28FNO3 — CID 145042930

IUPACtert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)Cc2ccc(OCC3CC3(C)F)cc21
InChIInChI=1S/C20H28FNO3/c1-13-10-22(18(23)25-19(2,3)4)11-14-6-7-16(8-17(13)14)24-12-15-9-20(15,5)21/h6-8,13,15H,9-12H2,1-5H3
InChIKeyIFSFBFYYEPEJOS-UHFFFAOYSA-N
MW349.45 g/mol
LogP4.67
Rot. Bonds3

About tert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 145042930) has the molecular formula C20H28FNO3 and a molecular weight of 349.45 g/mol. Its IUPAC name is tert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID145042930
Molecular FormulaC20H28FNO3
Molecular Weight349.45 g/mol
Exact Mass349.21
IUPAC Nametert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)Cc2ccc(OCC3CC3(C)F)cc21
InChIInChI=1S/C20H28FNO3/c1-13-10-22(18(23)25-19(2,3)4)11-14-6-7-16(8-17(13)14)24-12-15-9-20(15,5)21/h6-8,13,15H,9-12H2,1-5H3
InChIKeyIFSFBFYYEPEJOS-UHFFFAOYSA-N
XLogP4.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Related Compounds

tert-butyl 6-(cyclobutylmethoxy)-4-formyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 145043103
tert-butyl 3-(5,6,7,8-tetrahydronaphthalen-2-yloxymethyl)azetidine-1-carboxylate
CID 134226495
tert-butyl 3-[(3,4-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271449
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
tert-butyl 4-[(4-amino-3-fluorophenoxy)methyl]piperidine-1-carboxylate
CID 164576765
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
2-[(4R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-4-yl]acetic acid
CID 67874135
tert-butyl 3-[(3-bromo-4-methoxyphenoxy)methyl]azetidine-1-carboxylate
CID 155798187
tert-butyl 3-[(3-chloro-4-cyanophenoxy)methyl]pyrrolidine-1-carboxylate
CID 24902709
tert-butyl 6-(3-methylbut-2-enoxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 89441798
tert-butyl 3-[(3,5-dichlorophenoxy)methyl]azetidine-1-carboxylate
CID 139271451
tert-butyl 5-propanoyl-1,3-dihydroisoindole-2-carboxylate
CID 154559806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 145042930) is tert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC1CN(C(=O)OC(C)(C)C)Cc2ccc(OCC3CC3(C)F)cc21.
What is the InChIKey of tert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is IFSFBFYYEPEJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FNO3/c1-13-10-22(18(23)25-19(2,3)4)11-14-6-7-16(8-17(13)14)24-12-15-9-20(15,5)21/h6-8,13,15H,9-12H2,1-5H3.
What are the key properties of tert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 349.45 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(2-fluoro-2-methylcyclopropyl)methoxy]-4-methyl-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 145042930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).