3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride

C22H31ClN4O3 — CID 120748655

About 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride

3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride (PubChem CID 120748655) has the molecular formula C22H31ClN4O3 and a molecular weight of 434.97 g/mol. Its IUPAC name is 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
• PubChem CID: 120748655
• Molecular Formula: C22H31ClN4O3
• Molecular Weight: 434.97 g/mol
• Exact Mass: 434.21
• IUPAC Name: 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride
• SMILES: CCC1CCC2(CC1)NC(=O)N(CC(=O)N1C[C@@H](N)[C@H](c3ccccc3)C1)C2=O.Cl
• InChI: InChI=1S/C22H30N4O3.ClH/c1-2-15-8-10-22(11-9-15)20(28)26(21(29)24-22)14-19(27)25-12-17(18(23)13-25)16-6-4-3-5-7-16;/h3-7,15,17-18H,2,8-14,23H2,1H3,(H,24,29);1H/t15?,17-,18+,22?;/m0./s1
• InChIKey: YZYLKYYRNMSULH-ZWAMTSSZSA-N
• XLogP: 2.25
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.97
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride?

The IUPAC name of 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) is 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride.

What is the SMILES notation for 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride?

The canonical SMILES for 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride is CCC1CCC2(CC1)NC(=O)N(CC(=O)N1C[C@@H](N)[C@H](c3ccccc3)C1)C2=O.Cl.

What is the InChIKey of 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride?

The InChIKey is YZYLKYYRNMSULH-ZWAMTSSZSA-N. The full InChI is InChI=1S/C22H30N4O3.ClH/c1-2-15-8-10-22(11-9-15)20(28)26(21(29)24-22)14-19(27)25-12-17(18(23)13-25)16-6-4-3-5-7-16;/h3-7,15,17-18H,2,8-14,23H2,1H3,(H,24,29);1H/t15?,17-,18+,22?;/m0./s1.

What are the key properties of 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride?

3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride has a molecular weight of 434.97 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione;hydrochloride is sourced from PubChem (CID 120748655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).