(2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid

C16H19NO4 — CID 124702915

IUPAC(2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)C[C@@H]1OCCc2ccccc21
InChIInChI=1S/C16H19NO4/c18-15(17-8-3-6-13(17)16(19)20)10-14-12-5-2-1-4-11(12)7-9-21-14/h1-2,4-5,13-14H,3,6-10H2,(H,19,20)/t13-,14+/m1/s1
InChIKeyZTFJBNKOYBQQBP-KGLIPLIRSA-N
MW289.33 g/mol
LogP1.77
Rot. Bonds3

About (2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 124702915) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID124702915
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1C(=O)C[C@@H]1OCCc2ccccc21
InChIInChI=1S/C16H19NO4/c18-15(17-8-3-6-13(17)16(19)20)10-14-12-5-2-1-4-11(12)7-9-21-14/h1-2,4-5,13-14H,3,6-10H2,(H,19,20)/t13-,14+/m1/s1
InChIKeyZTFJBNKOYBQQBP-KGLIPLIRSA-N
XLogP1.77
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 119371436
3-[(2R)-1-[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]piperidin-2-yl]propanoic acid
CID 124701205
1-(3,4-dihydro-1H-isochromene-1-carbonyl)piperidine-2-carboxylic acid
CID 60983754
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone;hydrochloride
CID 119437274
1-(4-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 119376371
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone
CID 96551236
1-[(3S)-3-aminopyrrolidin-1-yl]-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]ethanone
CID 124574483
(2S)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 15021263
(2S)-1-[2-[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 15021264
(2R)-1-[2-(1,2,3,4-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 54196372
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-1-[(2R)-2-methylpiperazin-1-yl]ethanone
CID 124570696
1-cyclohexylsulfanyl-3-(3,4-dihydro-1H-isochromen-1-yl)propan-2-one
CID 65139975

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 124702915) is (2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1C(=O)C[C@@H]1OCCc2ccccc21.
What is the InChIKey of (2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ZTFJBNKOYBQQBP-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H19NO4/c18-15(17-8-3-6-13(17)16(19)20)10-14-12-5-2-1-4-11(12)7-9-21-14/h1-2,4-5,13-14H,3,6-10H2,(H,19,20)/t13-,14+/m1/s1.
What are the key properties of (2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 124702915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).