6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

About 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 167651047) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

Compound Name	6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
PubChem CID	167651047
Molecular Formula	C20H29N3O3
Molecular Weight	359.47 g/mol
Exact Mass	359.22
IUPAC Name	6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
SMILES	C#CC(CC1CCNC1=O)NC(=O)C1C2C(CN1C(=O)C(C)C)C2(C)C
InChI	InChI=1S/C20H29N3O3/c1-6-13(9-12-7-8-21-17(12)24)22-18(25)16-15-14(20(15,4)5)10-23(16)19(26)11(2)3/h1,11-16H,7-10H2,2-5H3,(H,21,24)(H,22,25)
InChIKey	LGBBXWFIDSSHAG-UHFFFAOYSA-N
XLogP	0.77
TPSA	78.51 Å²
H-Bond Donors	2
H-Bond Acceptors	3
Rotatable Bonds	5
Heavy Atoms	26
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	359.47
LogP ≤ 5	0.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 167651047) is 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is C#CC(CC1CCNC1=O)NC(=O)C1C2C(CN1C(=O)C(C)C)C2(C)C.

What is the InChIKey of 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LGBBXWFIDSSHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-6-13(9-12-7-8-21-17(12)24)22-18(25)16-15-14(20(15,4)5)10-23(16)19(26)11(2)3/h1,11-16H,7-10H2,2-5H3,(H,21,24)(H,22,25).

What are the key properties of 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 359.47 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-3-(2-methylpropanoyl)-N-[1-(2-oxopyrrolidin-3-yl)but-3-yn-2-yl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 167651047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).