1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride

C16H25ClN2O — CID 120749321

IUPAC1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
SMILESCCC(CC)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-3-12(4-2)16(19)18-10-14(15(17)11-18)13-8-6-5-7-9-13;/h5-9,12,14-15H,3-4,10-11,17H2,1-2H3;1H/t14-,15+;/m0./s1
InChIKeyCRJNWBCIRWXLIH-LDXVYITESA-N
MW296.84 g/mol
LogP2.80
Rot. Bonds4

About 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride (PubChem CID 120749321) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
PubChem CID120749321
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Name1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride
SMILESCCC(CC)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl
InChIInChI=1S/C16H24N2O.ClH/c1-3-12(4-2)16(19)18-10-14(15(17)11-18)13-8-6-5-7-9-13;/h5-9,12,14-15H,3-4,10-11,17H2,1-2H3;1H/t14-,15+;/m0./s1
InChIKeyCRJNWBCIRWXLIH-LDXVYITESA-N
XLogP2.80
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylpentan-1-one
CID 120746565
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 120746721
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one;hydrochloride
CID 120747473
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-methylsulfanyl-2-phenylethanone;hydrochloride
CID 120748335
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride
CID 120749077
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one
CID 120745319
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-ethylcyclopropyl)methanone
CID 120748870
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-propan-2-ylsulfonylethanone;hydrochloride
CID 120747403
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 120746591
N-[1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide;hydrochloride
CID 120750343
N-[(2S)-1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-methoxyacetamide;hydrochloride
CID 120748883

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride?
The IUPAC name of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride (CID 120749321) is 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride.
What is the SMILES notation for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride?
The canonical SMILES for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride is CCC(CC)C(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.Cl.
What is the InChIKey of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride?
The InChIKey is CRJNWBCIRWXLIH-LDXVYITESA-N. The full InChI is InChI=1S/C16H24N2O.ClH/c1-3-12(4-2)16(19)18-10-14(15(17)11-18)13-8-6-5-7-9-13;/h5-9,12,14-15H,3-4,10-11,17H2,1-2H3;1H/t14-,15+;/m0./s1.
What are the key properties of 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride?
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride has a molecular weight of 296.84 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylbutan-1-one;hydrochloride is sourced from PubChem (CID 120749321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).