N-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide

C11H17N3O2 — CID 82287124

IUPACN-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)CC(C#N)NC(=O)C1CCC(=O)N1
InChIInChI=1S/C11H17N3O2/c1-7(2)5-8(6-12)13-11(16)9-3-4-10(15)14-9/h7-9H,3-5H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyVXHBOZWCEBCGCE-UHFFFAOYSA-N
MW223.28 g/mol
LogP0.32
Rot. Bonds4

About N-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide

N-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 82287124) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is N-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
PubChem CID82287124
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC NameN-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide
SMILESCC(C)CC(C#N)NC(=O)C1CCC(=O)N1
InChIInChI=1S/C11H17N3O2/c1-7(2)5-8(6-12)13-11(16)9-3-4-10(15)14-9/h7-9H,3-5H2,1-2H3,(H,13,16)(H,14,15)
InChIKeyVXHBOZWCEBCGCE-UHFFFAOYSA-N
XLogP0.32
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide (CID 82287124) is N-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide is CC(C)CC(C#N)NC(=O)C1CCC(=O)N1.
What is the InChIKey of N-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide?
The InChIKey is VXHBOZWCEBCGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-7(2)5-8(6-12)13-11(16)9-3-4-10(15)14-9/h7-9H,3-5H2,1-2H3,(H,13,16)(H,14,15).
What are the key properties of N-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide?
N-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 223.28 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyano-3-methylbutyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 82287124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).