1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

C17H22N4O3 — CID 120746137

IUPAC1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)C(=O)NC(=O)N1CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C17H22N4O3/c1-17(2)15(23)19-16(24)21(17)10-14(22)20-8-12(13(18)9-20)11-6-4-3-5-7-11/h3-7,12-13H,8-10,18H2,1-2H3,(H,19,23,24)/t12-,13+/m0/s1
InChIKeyJDUPDPUKUOLHKL-QWHCGFSZSA-N
MW330.39 g/mol
LogP0.27
Rot. Bonds3

About 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione

1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 120746137) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID120746137
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)C(=O)NC(=O)N1CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1
InChIInChI=1S/C17H22N4O3/c1-17(2)15(23)19-16(24)21(17)10-14(22)20-8-12(13(18)9-20)11-6-4-3-5-7-11/h3-7,12-13H,8-10,18H2,1-2H3,(H,19,23,24)/t12-,13+/m0/s1
InChIKeyJDUPDPUKUOLHKL-QWHCGFSZSA-N
XLogP0.27
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(3R,4S)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 72897714
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-(2,5-dimethylpyrrolidin-1-yl)ethanone
CID 120749932
2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 120749314
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 120746725
1-(3-amino-4-phenylpyrrolidin-1-yl)-2-(azocan-1-yl)ethanone
CID 156604119
3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride
CID 120746436
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylbenzimidazol-2-one;hydrochloride
CID 120746396
3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
CID 120748655
3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-1H-quinazoline-2,4-dione;hydrochloride
CID 120749625
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-ethylsulfonylethanone;hydrochloride
CID 120747325
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one;hydrochloride
CID 120749123

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione (CID 120746137) is 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)C(=O)NC(=O)N1CC(=O)N1C[C@@H](N)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is JDUPDPUKUOLHKL-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-17(2)15(23)19-16(24)21(17)10-14(22)20-8-12(13(18)9-20)11-6-4-3-5-7-11/h3-7,12-13H,8-10,18H2,1-2H3,(H,19,23,24)/t12-,13+/m0/s1.
What are the key properties of 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione?
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 330.39 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 120746137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).