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

C19H27ClN4O3 — CID 120746436

IUPAC3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride
SMILESCC1(C)NC(=O)N(CCCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)C1=O.Cl
InChIInChI=1S/C19H26N4O3.ClH/c1-19(2)17(25)23(18(26)21-19)10-6-9-16(24)22-11-14(15(20)12-22)13-7-4-3-5-8-13;/h3-5,7-8,14-15H,6,9-12,20H2,1-2H3,(H,21,26);1H/t14-,15+;/m0./s1
InChIKeyZTPQEQHZNZPLIO-LDXVYITESA-N
MW394.90 g/mol
LogP1.47
Rot. Bonds5

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

3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride (PubChem CID 120746436) has the molecular formula C19H27ClN4O3 and a molecular weight of 394.90 g/mol. Its IUPAC name is 3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride
PubChem CID120746436
Molecular FormulaC19H27ClN4O3
Molecular Weight394.90 g/mol
Exact Mass394.18
IUPAC Name3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride
SMILESCC1(C)NC(=O)N(CCCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)C1=O.Cl
InChIInChI=1S/C19H26N4O3.ClH/c1-19(2)17(25)23(18(26)21-19)10-6-9-16(24)22-11-14(15(20)12-22)13-7-4-3-5-8-13;/h3-5,7-8,14-15H,6,9-12,20H2,1-2H3,(H,21,26);1H/t14-,15+;/m0./s1
InChIKeyZTPQEQHZNZPLIO-LDXVYITESA-N
XLogP1.47
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.90
LogP ≤ 51.47
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

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
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-5,5-dimethylimidazolidine-2,4-dione
CID 120746137
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]-3-phenylpropan-1-one;hydrochloride
CID 120749289
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one;hydrochloride
CID 120746096
1-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-3-methylimidazolidine-2,4,5-trione
CID 120746725
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 120749124
N-[6-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-6-oxohexyl]acetamide
CID 120750320
2-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 120749314
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2,5-dimethylthiophen-3-yl)butan-1-one
CID 120746097
5-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-5-oxo-N-propylpentanamide
CID 120747868
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-(2-phenylethoxy)butan-1-one;hydrochloride
CID 120748525

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride?
The IUPAC name of 3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride (CID 120746436) is 3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride is CC1(C)NC(=O)N(CCCC(=O)N2C[C@@H](N)[C@H](c3ccccc3)C2)C1=O.Cl.
What is the InChIKey of 3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride?
The InChIKey is ZTPQEQHZNZPLIO-LDXVYITESA-N. The full InChI is InChI=1S/C19H26N4O3.ClH/c1-19(2)17(25)23(18(26)21-19)10-6-9-16(24)22-11-14(15(20)12-22)13-7-4-3-5-8-13;/h3-5,7-8,14-15H,6,9-12,20H2,1-2H3,(H,21,26);1H/t14-,15+;/m0./s1.
What are the key properties of 3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride?
3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride has a molecular weight of 394.90 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-4-oxobutyl]-5,5-dimethylimidazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 120746436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).