1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

C15H17NO4 — CID 83193190

IUPAC1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CC2OCCc3ccccc32)C1
InChIInChI=1S/C15H17NO4/c17-14-7-11(15(18)19)8-16(14)9-13-12-4-2-1-3-10(12)5-6-20-13/h1-4,11,13H,5-9H2,(H,18,19)
InChIKeyVKEXNADZQJXYJI-UHFFFAOYSA-N
MW275.30 g/mol
LogP1.23
Rot. Bonds3

About 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid

1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 83193190) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID83193190
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CC(=O)N(CC2OCCc3ccccc32)C1
InChIInChI=1S/C15H17NO4/c17-14-7-11(15(18)19)8-16(14)9-13-12-4-2-1-3-10(12)5-6-20-13/h1-4,11,13H,5-9H2,(H,18,19)
InChIKeyVKEXNADZQJXYJI-UHFFFAOYSA-N
XLogP1.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-1-(3-methoxypropyl)-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 92607441
3-(3,4-dihydro-1H-isochromen-1-yl)propanoic acid
CID 23288809
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7270613
1-(3-bicyclo[3.1.0]hexanyl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 114977102
5-oxo-1-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-3-carboxylic acid
CID 168690355
2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102659611
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride
CID 120744035
(2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 124702915
(2R)-1-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371436
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]ethanone
CID 124574483
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-ethylpiperidin-4-ol
CID 114511190
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-iodopyridin-2-one
CID 79784619

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid (CID 83193190) is 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid is O=C(O)C1CC(=O)N(CC2OCCc3ccccc32)C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is VKEXNADZQJXYJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c17-14-7-11(15(18)19)8-16(14)9-13-12-4-2-1-3-10(12)5-6-20-13/h1-4,11,13H,5-9H2,(H,18,19).
What are the key properties of 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 83193190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).