3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride

C21H29ClN4O3 — CID 120745710

IUPAC3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride
SMILESCC(C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1)N1C(=O)NC2(CCCC2)C1=O.Cl
InChIInChI=1S/C21H28N4O3.ClH/c1-14(25-19(27)21(23-20(25)28)9-5-6-10-21)18(26)24-12-16(11-22)17(13-24)15-7-3-2-4-8-15;/h2-4,7-8,14,16-17H,5-6,9-13,22H2,1H3,(H,23,28);1H/t14?,16-,17+;/m1./s1
InChIKeyBMFQHCSUWLXZEI-HKTRALOESA-N
MW420.94 g/mol
LogP1.86
Rot. Bonds4

About 3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride

3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride (PubChem CID 120745710) has the molecular formula C21H29ClN4O3 and a molecular weight of 420.94 g/mol. Its IUPAC name is 3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride.

Molecular Properties

Compound Name3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride
PubChem CID120745710
Molecular FormulaC21H29ClN4O3
Molecular Weight420.94 g/mol
Exact Mass420.19
IUPAC Name3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride
SMILESCC(C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1)N1C(=O)NC2(CCCC2)C1=O.Cl
InChIInChI=1S/C21H28N4O3.ClH/c1-14(25-19(27)21(23-20(25)28)9-5-6-10-21)18(26)24-12-16(11-22)17(13-24)15-7-3-2-4-8-15;/h2-4,7-8,14,16-17H,5-6,9-13,22H2,1H3,(H,23,28);1H/t14?,16-,17+;/m1./s1
InChIKeyBMFQHCSUWLXZEI-HKTRALOESA-N
XLogP1.86
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.94
LogP ≤ 51.86
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-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-methylbutan-1-one
CID 120745319
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methyl-2-phenylbutan-1-one
CID 120743124
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-cyclopentyl-2-methylpropan-1-one;hydrochloride
CID 120745120
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methoxy-2-methylpropan-1-one;hydrochloride
CID 120741892
2-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-(azepan-1-yl)propan-1-one
CID 120758563
3-[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 7916573
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]ethanone;ethane
CID 90748357
1-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-3-phenylurea;hydrochloride
CID 120742180
(2R)-2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)propanoic acid
CID 51664154
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 120744456
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-cyclobutylethanone;hydrochloride
CID 120742586
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-[1-(4-fluorophenyl)cyclopentyl]methanone
CID 120743266

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride?
The IUPAC name of 3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride (CID 120745710) is 3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride.
What is the SMILES notation for 3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride?
The canonical SMILES for 3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride is CC(C(=O)N1C[C@@H](CN)[C@H](c2ccccc2)C1)N1C(=O)NC2(CCCC2)C1=O.Cl.
What is the InChIKey of 3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride?
The InChIKey is BMFQHCSUWLXZEI-HKTRALOESA-N. The full InChI is InChI=1S/C21H28N4O3.ClH/c1-14(25-19(27)21(23-20(25)28)9-5-6-10-21)18(26)24-12-16(11-22)17(13-24)15-7-3-2-4-8-15;/h2-4,7-8,14,16-17H,5-6,9-13,22H2,1H3,(H,23,28);1H/t14?,16-,17+;/m1./s1.
What are the key properties of 3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride?
3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride has a molecular weight of 420.94 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-1-oxopropan-2-yl]-1,3-diazaspiro[4.4]nonane-2,4-dione;hydrochloride is sourced from PubChem (CID 120745710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).