2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide

C18H24N2O3 — CID 96542700

IUPAC2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide
SMILESCCC(=O)N1CC[C@@H](NC(=O)C[C@H]2OCCc3ccccc32)C1
InChIInChI=1S/C18H24N2O3/c1-2-18(22)20-9-7-14(12-20)19-17(21)11-16-15-6-4-3-5-13(15)8-10-23-16/h3-6,14,16H,2,7-12H2,1H3,(H,19,21)/t14-,16-/m1/s1
InChIKeyOKCHWEDJOXPYPA-GDBMZVCRSA-N
MW316.40 g/mol
LogP1.82
Rot. Bonds4

About 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide

2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide (PubChem CID 96542700) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide
PubChem CID96542700
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide
SMILESCCC(=O)N1CC[C@@H](NC(=O)C[C@H]2OCCc3ccccc32)C1
InChIInChI=1S/C18H24N2O3/c1-2-18(22)20-9-7-14(12-20)19-17(21)11-16-15-6-4-3-5-13(15)8-10-23-16/h3-6,14,16H,2,7-12H2,1H3,(H,19,21)/t14-,16-/m1/s1
InChIKeyOKCHWEDJOXPYPA-GDBMZVCRSA-N
XLogP1.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-aminopyrrolidin-1-yl]-2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]ethanone
CID 124574483
2-(3,4-dihydro-1H-isochromen-1-yl)-N-piperidin-3-ylacetamide
CID 119428540
N-(8-azabicyclo[3.2.1]octan-3-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride
CID 119458979
1-(4-aminopiperidin-1-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)ethanone
CID 119376371
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 99107193
N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119621137
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-1-[(3S)-3-piperidin-1-ylpiperidin-1-yl]ethanone
CID 96551236
N-[2-(cycloheptylamino)ethyl]-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide;hydrochloride
CID 119621136
2-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbutanoic acid
CID 119199061
9H-fluoren-9-ylmethyl N-(1-propanoylpyrrolidin-3-yl)carbamate
CID 71079728
(1S,2R,3S,4S)-3-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 129425010
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrrol-1-ylethyl)acetamide
CID 95784485

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide?
The IUPAC name of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide (CID 96542700) is 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide is CCC(=O)N1CC[C@@H](NC(=O)C[C@H]2OCCc3ccccc32)C1.
What is the InChIKey of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide?
The InChIKey is OKCHWEDJOXPYPA-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H24N2O3/c1-2-18(22)20-9-7-14(12-20)19-17(21)11-16-15-6-4-3-5-13(15)8-10-23-16/h3-6,14,16H,2,7-12H2,1H3,(H,19,21)/t14-,16-/m1/s1.
What are the key properties of 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide?
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide has a molecular weight of 316.40 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[(3R)-1-propanoylpyrrolidin-3-yl]acetamide is sourced from PubChem (CID 96542700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).