[(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone

C14H18N2OS — CID 124574489

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone
SMILESN[C@@H]1CCN(C(=O)[C@H]2SCCc3ccccc32)C1
InChIInChI=1S/C14H18N2OS/c15-11-5-7-16(9-11)14(17)13-12-4-2-1-3-10(12)6-8-18-13/h1-4,11,13H,5-9,15H2/t11-,13+/m1/s1
InChIKeyRRBIPCCUJKVANR-YPMHNXCESA-N
MW262.38 g/mol
LogP1.58
Rot. Bonds1

About [(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone

[(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone (PubChem CID 124574489) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone
PubChem CID124574489
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone
SMILESN[C@@H]1CCN(C(=O)[C@H]2SCCc3ccccc32)C1
InChIInChI=1S/C14H18N2OS/c15-11-5-7-16(9-11)14(17)13-12-4-2-1-3-10(12)6-8-18-13/h1-4,11,13H,5-9,15H2/t11-,13+/m1/s1
InChIKeyRRBIPCCUJKVANR-YPMHNXCESA-N
XLogP1.58
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-1H-isothiochromen-1-yl-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111561335
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3R)-3-propan-2-ylpyrrolidin-1-yl]methanone
CID 96537644
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-dihydro-1H-isothiochromen-1-yl)methanone
CID 120819085
1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-4-carboxylic acid
CID 119166407
[(3R)-3-aminopyrrolidin-1-yl]-[(4S)-6,7-dihydro-4H-thieno[3,2-c]thiopyran-4-yl]methanone
CID 124574496
3,4-dihydro-1H-isothiochromen-1-yl-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996029
[(3S)-3-aminopyrrolidin-1-yl]-(1,2,3,4-tetrahydronaphthalen-1-yl)methanone;hydrochloride
CID 119934524
N-(2-aminoethyl)-1-(3,4-dihydro-1H-isothiochromene-1-carbonyl)piperidine-3-carboxamide
CID 119481987
[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-[(3S)-3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]methanone
CID 96514453
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone;hydrochloride
CID 120745130
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(3,4-dihydro-1H-isothiochromen-1-yl)methanone
CID 120809033
3,4-dihydro-1H-isothiochromene-1-carboxylic acid
CID 54595778

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone (CID 124574489) is [(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone is N[C@@H]1CCN(C(=O)[C@H]2SCCc3ccccc32)C1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone?
The InChIKey is RRBIPCCUJKVANR-YPMHNXCESA-N. The full InChI is InChI=1S/C14H18N2OS/c15-11-5-7-16(9-11)14(17)13-12-4-2-1-3-10(12)6-8-18-13/h1-4,11,13H,5-9,15H2/t11-,13+/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone has a molecular weight of 262.38 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[(1S)-3,4-dihydro-1H-isothiochromen-1-yl]methanone is sourced from PubChem (CID 124574489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).