3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one

C21H31N3O2 — CID 120819107

IUPAC3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
SMILESCC(C)c1ccc(N2CCC(C(=O)N3CCC(N)C(C)(C)C3)C2=O)cc1
InChIInChI=1S/C21H31N3O2/c1-14(2)15-5-7-16(8-6-15)24-12-9-17(20(24)26)19(25)23-11-10-18(22)21(3,4)13-23/h5-8,14,17-18H,9-13,22H2,1-4H3
InChIKeyHHGONKFWZBVGHH-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.75
Rot. Bonds3

About 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one

3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one (PubChem CID 120819107) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
PubChem CID120819107
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
SMILESCC(C)c1ccc(N2CCC(C(=O)N3CCC(N)C(C)(C)C3)C2=O)cc1
InChIInChI=1S/C21H31N3O2/c1-14(2)15-5-7-16(8-6-15)24-12-9-17(20(24)26)19(25)23-11-10-18(22)21(3,4)13-23/h5-8,14,17-18H,9-13,22H2,1-4H3
InChIKeyHHGONKFWZBVGHH-UHFFFAOYSA-N
XLogP2.75
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119257620
3-[4-(methylamino)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 119564103
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(3-bromophenyl)pyrrolidin-2-one;hydrochloride
CID 120820102
3-[4-(methylaminomethyl)piperidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one
CID 119547074
1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119167948
3-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]-1-(4-propan-2-ylphenyl)pyrrolidin-2-one;hydrochloride
CID 119542482
1-(4-propan-2-ylphenyl)-3-(4-prop-2-enylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 46062404
2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 119172571
N-(1-aminopropan-2-yl)-N-methyl-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119585315
2-[(2S)-4-[(3R)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]morpholin-2-yl]acetic acid
CID 125134124
N-(2-methylpropyl)-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 42853497
N-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 119572133

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one (CID 120819107) is 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one is CC(C)c1ccc(N2CCC(C(=O)N3CCC(N)C(C)(C)C3)C2=O)cc1.
What is the InChIKey of 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
The InChIKey is HHGONKFWZBVGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-14(2)15-5-7-16(8-6-15)24-12-9-17(20(24)26)19(25)23-11-10-18(22)21(3,4)13-23/h5-8,14,17-18H,9-13,22H2,1-4H3.
What are the key properties of 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one?
3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one has a molecular weight of 357.50 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-1-(4-propan-2-ylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 120819107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).