1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride

C21H25ClN2O2 — CID 120746728

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CC2CCOc3ccccc32)C[C@H]1c1ccccc1
InChIInChI=1S/C21H24N2O2.ClH/c22-19-14-23(13-18(19)15-6-2-1-3-7-15)21(24)12-16-10-11-25-20-9-5-4-8-17(16)20;/h1-9,16,18-19H,10-14,22H2;1H/t16?,18-,19+;/m0./s1
InChIKeyNEYXYRXAYKUQOH-OJQKBHAFSA-N
MW372.90 g/mol
LogP3.32
Rot. Bonds3

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride (PubChem CID 120746728) has the molecular formula C21H25ClN2O2 and a molecular weight of 372.90 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride
PubChem CID120746728
Molecular FormulaC21H25ClN2O2
Molecular Weight372.90 g/mol
Exact Mass372.16
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride
SMILESCl.N[C@@H]1CN(C(=O)CC2CCOc3ccccc32)C[C@H]1c1ccccc1
InChIInChI=1S/C21H24N2O2.ClH/c22-19-14-23(13-18(19)15-6-2-1-3-7-15)21(24)12-16-10-11-25-20-9-5-4-8-17(16)20;/h1-9,16,18-19H,10-14,22H2;1H/t16?,18-,19+;/m0./s1
InChIKeyNEYXYRXAYKUQOH-OJQKBHAFSA-N
XLogP3.32
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.90
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 120748454
2-(3,4-dihydro-2H-chromen-4-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 111425138
(2R)-4-[2-[(4S)-3,4-dihydro-2H-chromen-4-yl]acetyl]morpholine-2-carboxylic acid
CID 125153787
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(oxolan-3-yl)propan-1-one;hydrochloride
CID 120748333
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-one
CID 120747756
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3-methylcyclohexyl)ethanone;hydrochloride
CID 120750129
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(oxan-4-yloxy)ethanone
CID 120746141
(3R)-1-[2-[(4R)-3,4-dihydro-2H-chromen-4-yl]acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695266
2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1-[(6S)-2,2,6-trimethylmorpholin-4-yl]ethanone
CID 97317309
2-[(4S)-3,4-dihydro-2H-chromen-4-yl]-1-[(6R)-2,2,6-trimethylmorpholin-4-yl]ethanone
CID 97317308

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride (CID 120746728) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride is Cl.N[C@@H]1CN(C(=O)CC2CCOc3ccccc32)C[C@H]1c1ccccc1.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride?
The InChIKey is NEYXYRXAYKUQOH-OJQKBHAFSA-N. The full InChI is InChI=1S/C21H24N2O2.ClH/c22-19-14-23(13-18(19)15-6-2-1-3-7-15)21(24)12-16-10-11-25-20-9-5-4-8-17(16)20;/h1-9,16,18-19H,10-14,22H2;1H/t16?,18-,19+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride has a molecular weight of 372.90 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(3,4-dihydro-2H-chromen-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 120746728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).