6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

C15H18FNO4 — CID 57367955

IUPAC6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2cc(F)ccc2C1C(=O)O
InChIInChI=1S/C15H18FNO4/c1-15(2,3)21-14(20)17-7-6-9-8-10(16)4-5-11(9)12(17)13(18)19/h4-5,8,12H,6-7H2,1-3H3,(H,18,19)
InChIKeyVWNPAQSTAAGPBH-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.74
Rot. Bonds1

About 6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid

6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (PubChem CID 57367955) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.

Molecular Properties

Compound Name6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
PubChem CID57367955
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCc2cc(F)ccc2C1C(=O)O
InChIInChI=1S/C15H18FNO4/c1-15(2,3)21-14(20)17-7-6-9-8-10(16)4-5-11(9)12(17)13(18)19/h4-5,8,12H,6-7H2,1-3H3,(H,18,19)
InChIKeyVWNPAQSTAAGPBH-UHFFFAOYSA-N
XLogP2.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid with MolForge

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Related Compounds

tert-butyl 6-fluoro-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172696488
6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 45480282
7-ethoxy-6-methoxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 139399567
2-O-tert-butyl 1-O-ethyl (1R)-6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 124566758
tert-butyl 2-(2,4-difluorophenyl)pyrrolidine-1-carboxylate
CID 118337502
1-O-benzyl 2-O-tert-butyl 6-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 121316327
tert-butyl 1-acetyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22888481
2-O-tert-butyl 1-O-ethyl 6-methoxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 118622757
(2R)-5-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylic acid
CID 175870480
7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 83763781
tert-butyl 6-ethyl-1-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 172804672
5-ethylsulfonyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 146473623

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The IUPAC name of 6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid (CID 57367955) is 6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid.
What is the SMILES notation for 6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The canonical SMILES for 6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is CC(C)(C)OC(=O)N1CCc2cc(F)ccc2C1C(=O)O.
What is the InChIKey of 6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
The InChIKey is VWNPAQSTAAGPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-15(2,3)21-14(20)17-7-6-9-8-10(16)4-5-11(9)12(17)13(18)19/h4-5,8,12H,6-7H2,1-3H3,(H,18,19).
What are the key properties of 6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid?
6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid has a molecular weight of 295.31 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid is sourced from PubChem (CID 57367955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).