N-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide

C20H31N3O2 — CID 119572133

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCCC(CC)(CN)NC(=O)C1CCN(c2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C20H31N3O2/c1-5-20(6-2,13-21)22-18(24)17-11-12-23(19(17)25)16-9-7-15(8-10-16)14(3)4/h7-10,14,17H,5-6,11-13,21H2,1-4H3,(H,22,24)
InChIKeyZBZGZKFQGCIRQU-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.80
Rot. Bonds7

About N-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide

N-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide (PubChem CID 119572133) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
PubChem CID119572133
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide
SMILESCCC(CC)(CN)NC(=O)C1CCN(c2ccc(C(C)C)cc2)C1=O
InChIInChI=1S/C20H31N3O2/c1-5-20(6-2,13-21)22-18(24)17-11-12-23(19(17)25)16-9-7-15(8-10-16)14(3)4/h7-10,14,17H,5-6,11-13,21H2,1-4H3,(H,22,24)
InChIKeyZBZGZKFQGCIRQU-UHFFFAOYSA-N
XLogP2.80
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide (CID 119572133) is N-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide is CCC(CC)(CN)NC(=O)C1CCN(c2ccc(C(C)C)cc2)C1=O.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
The InChIKey is ZBZGZKFQGCIRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-5-20(6-2,13-21)22-18(24)17-11-12-23(19(17)25)16-9-7-15(8-10-16)14(3)4/h7-10,14,17H,5-6,11-13,21H2,1-4H3,(H,22,24).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide?
N-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide has a molecular weight of 345.49 g/mol, XLogP of 2.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 119572133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).