(2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide

C21H38N2O3 — CID 23249119

IUPAC(2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide
SMILESCCC(CC)(CC)C(=O)N1CC[C@@](C)(C(=O)NC(C)(C)C)[C@H]1CCC=O
InChIInChI=1S/C21H38N2O3/c1-8-21(9-2,10-3)18(26)23-14-13-20(7,16(23)12-11-15-24)17(25)22-19(4,5)6/h15-16H,8-14H2,1-7H3,(H,22,25)/t16-,20-/m1/s1
InChIKeyIFAUKQYSIDOKNY-OXQOHEQNSA-N
MW366.55 g/mol
LogP3.70
Rot. Bonds8

About (2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide

(2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide (PubChem CID 23249119) has the molecular formula C21H38N2O3 and a molecular weight of 366.55 g/mol. Its IUPAC name is (2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide
PubChem CID23249119
Molecular FormulaC21H38N2O3
Molecular Weight366.55 g/mol
Exact Mass366.29
IUPAC Name(2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide
SMILESCCC(CC)(CC)C(=O)N1CC[C@@](C)(C(=O)NC(C)(C)C)[C@H]1CCC=O
InChIInChI=1S/C21H38N2O3/c1-8-21(9-2,10-3)18(26)23-14-13-20(7,16(23)12-11-15-24)17(25)22-19(4,5)6/h15-16H,8-14H2,1-7H3,(H,22,25)/t16-,20-/m1/s1
InChIKeyIFAUKQYSIDOKNY-OXQOHEQNSA-N
XLogP3.70
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.55
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide (CID 23249119) is (2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide is CCC(CC)(CC)C(=O)N1CC[C@@](C)(C(=O)NC(C)(C)C)[C@H]1CCC=O.
What is the InChIKey of (2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide?
The InChIKey is IFAUKQYSIDOKNY-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H38N2O3/c1-8-21(9-2,10-3)18(26)23-14-13-20(7,16(23)12-11-15-24)17(25)22-19(4,5)6/h15-16H,8-14H2,1-7H3,(H,22,25)/t16-,20-/m1/s1.
What are the key properties of (2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide?
(2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide has a molecular weight of 366.55 g/mol, XLogP of 3.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-N-tert-butyl-1-(2,2-diethylbutanoyl)-3-methyl-2-(3-oxopropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 23249119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).