tert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C16H22FNO3 — CID 59551479

IUPACtert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOCC1c2cccc(F)c2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(19)18-9-8-11-12(14(18)10-20-4)6-5-7-13(11)17/h5-7,14H,8-10H2,1-4H3
InChIKeySRWYTRFSFLNJIU-UHFFFAOYSA-N
MW295.35 g/mol
LogP3.31
Rot. Bonds2

About tert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 59551479) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is tert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID59551479
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Nametert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCOCC1c2cccc(F)c2CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H22FNO3/c1-16(2,3)21-15(19)18-9-8-11-12(14(18)10-20-4)6-5-7-13(11)17/h5-7,14H,8-10H2,1-4H3
InChIKeySRWYTRFSFLNJIU-UHFFFAOYSA-N
XLogP3.31
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 59551479) is tert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is COCC1c2cccc(F)c2CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is SRWYTRFSFLNJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-16(2,3)21-15(19)18-9-8-11-12(14(18)10-20-4)6-5-7-13(11)17/h5-7,14H,8-10H2,1-4H3.
What are the key properties of tert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 295.35 g/mol, XLogP of 3.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-1-(methoxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 59551479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).