2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

C15H17NO4 — CID 104855979

IUPAC2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(C(=O)[C@H]1CCCO1)C2
InChIInChI=1S/C15H17NO4/c17-14(13-5-2-8-20-13)16-7-6-11-10(9-16)3-1-4-12(11)15(18)19/h1,3-4,13H,2,5-9H2,(H,18,19)/t13-/m1/s1
InChIKeyJBSPNCYOQWTVOH-CYBMUJFWSA-N
MW275.30 g/mol
LogP1.45
Rot. Bonds2

About 2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid

2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (PubChem CID 104855979) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
PubChem CID104855979
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
SMILESO=C(O)c1cccc2c1CCN(C(=O)[C@H]1CCCO1)C2
InChIInChI=1S/C15H17NO4/c17-14(13-5-2-8-20-13)16-7-6-11-10(9-16)3-1-4-12(11)15(18)19/h1,3-4,13H,2,5-9H2,(H,18,19)/t13-/m1/s1
InChIKeyJBSPNCYOQWTVOH-CYBMUJFWSA-N
XLogP1.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(piperidine-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559033
2-(thiolane-3-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557283
2-(piperidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557696
(4-benzylidenepiperidin-1-yl)-(oxolan-2-yl)methanone
CID 71977470
2-(4-aminocyclopent-2-ene-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559016
2-(3-hydroxypyrrolidine-1-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559284
[(2S)-oxolan-2-yl]-(3-propyl-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-10-yl)methanone
CID 95094671
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl(oxolan-2-yl)methanone
CID 110646755
2-(2-methyloxolane-2-carbonyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557235
oxolan-2-yl-(2-phenyl-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl)methanone
CID 169413850
2-cyclooctyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559615

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The IUPAC name of 2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid (CID 104855979) is 2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid.
What is the SMILES notation for 2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The canonical SMILES for 2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is O=C(O)c1cccc2c1CCN(C(=O)[C@H]1CCCO1)C2.
What is the InChIKey of 2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
The InChIKey is JBSPNCYOQWTVOH-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H17NO4/c17-14(13-5-2-8-20-13)16-7-6-11-10(9-16)3-1-4-12(11)15(18)19/h1,3-4,13H,2,5-9H2,(H,18,19)/t13-/m1/s1.
What are the key properties of 2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid?
2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-oxolane-2-carbonyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid is sourced from PubChem (CID 104855979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).