(3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one

C16H22N2OS — CID 97074573

IUPAC(3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC[C@@H](N[C@H]2CSCc3ccccc32)C1=O
InChIInChI=1S/C16H22N2OS/c1-11(2)18-8-7-14(16(18)19)17-15-10-20-9-12-5-3-4-6-13(12)15/h3-6,11,14-15,17H,7-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyULPQQAKRACYDCT-CABCVRRESA-N
MW290.43 g/mol
LogP2.57
Rot. Bonds3

About (3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one

(3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 97074573) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is (3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one
PubChem CID97074573
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name(3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one
SMILESCC(C)N1CC[C@@H](N[C@H]2CSCc3ccccc32)C1=O
InChIInChI=1S/C16H22N2OS/c1-11(2)18-8-7-14(16(18)19)17-15-10-20-9-12-5-3-4-6-13(12)15/h3-6,11,14-15,17H,7-10H2,1-2H3/t14-,15+/m1/s1
InChIKeyULPQQAKRACYDCT-CABCVRRESA-N
XLogP2.57
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one with MolForge

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Related Compounds

N-(5-methyl-2-propan-2-ylcyclohexyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43784400
N-(3-methylcyclobutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115892439
N-(3,3-dimethylbutan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 113261445
N-(3,4-dihydro-1H-isothiochromen-4-yl)oxan-4-amine
CID 43778576
N-(1-pyrrolidin-1-ylpropan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 61474832
N-(3-ethylpentan-2-yl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 63842626
1-benzyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)piperidin-3-amine
CID 113239317
methyl (2S)-2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-3-methylbutanoate
CID 43776174
N-[(1S)-1-(2-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81374417
N-[(1R)-1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 81349255
N-[1-(4-methylphenyl)ethyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 60944766
(3R)-3-(2,6-difluoroanilino)-1-propan-2-ylpyrrolidin-2-one
CID 124511774

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one (CID 97074573) is (3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one is CC(C)N1CC[C@@H](N[C@H]2CSCc3ccccc32)C1=O.
What is the InChIKey of (3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is ULPQQAKRACYDCT-CABCVRRESA-N. The full InChI is InChI=1S/C16H22N2OS/c1-11(2)18-8-7-14(16(18)19)17-15-10-20-9-12-5-3-4-6-13(12)15/h3-6,11,14-15,17H,7-10H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one?
(3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 290.43 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[(4R)-3,4-dihydro-1H-isothiochromen-4-yl]amino]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 97074573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).