(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide

C13H22N2O3 — CID 11064983

IUPAC(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NC
InChIInChI=1S/C13H22N2O3/c1-5-13(2,3)10(16)12(18)15-8-6-7-9(15)11(17)14-4/h9H,5-8H2,1-4H3,(H,14,17)/t9-/m0/s1
InChIKeyYYUYTHILZMGHIC-VIFPVBQESA-N
MW254.33 g/mol
LogP0.73
Rot. Bonds4

About (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide

(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 11064983) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID11064983
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide
SMILESCCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NC
InChIInChI=1S/C13H22N2O3/c1-5-13(2,3)10(16)12(18)15-8-6-7-9(15)11(17)14-4/h9H,5-8H2,1-4H3,(H,14,17)/t9-/m0/s1
InChIKeyYYUYTHILZMGHIC-VIFPVBQESA-N
XLogP0.73
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide (CID 11064983) is (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide is CCC(C)(C)C(=O)C(=O)N1CCC[C@H]1C(=O)NC.
What is the InChIKey of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is YYUYTHILZMGHIC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H22N2O3/c1-5-13(2,3)10(16)12(18)15-8-6-7-9(15)11(17)14-4/h9H,5-8H2,1-4H3,(H,14,17)/t9-/m0/s1.
What are the key properties of (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide?
(2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 254.33 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,3-dimethyl-2-oxopentanoyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 11064983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).