1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one

C20H37BN2O3 — CID 123468814

IUPAC1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one
SMILESCNCC(=CC(C)C(C)CCN1CCCC1=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H37BN2O3/c1-15(10-12-23-11-8-9-18(23)24)16(2)13-17(14-22-7)21-25-19(3,4)20(5,6)26-21/h13,15-16,22H,8-12,14H2,1-7H3
InChIKeyCIGRURQJROMKKM-UHFFFAOYSA-N
MW364.34 g/mol
LogP3.05
Rot. Bonds8

About 1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one

1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one (PubChem CID 123468814) has the molecular formula C20H37BN2O3 and a molecular weight of 364.34 g/mol. Its IUPAC name is 1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one
PubChem CID123468814
Molecular FormulaC20H37BN2O3
Molecular Weight364.34 g/mol
Exact Mass364.29
IUPAC Name1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one
SMILESCNCC(=CC(C)C(C)CCN1CCCC1=O)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H37BN2O3/c1-15(10-12-23-11-8-9-18(23)24)16(2)13-17(14-22-7)21-25-19(3,4)20(5,6)26-21/h13,15-16,22H,8-12,14H2,1-7H3
InChIKeyCIGRURQJROMKKM-UHFFFAOYSA-N
XLogP3.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-Methylbutyl)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-azaspiro[4.5]dec-7-en-1-one
CID 140813896
pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 155722816
ethane;pyrrolidin-1-yl-[(1S)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 155722952
Pyrrolidin-1-yl-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 155722976
pyrrolidin-1-yl-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 155722978
(3-ethylpyrrolidin-1-yl)-[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclohex-3-en-1-yl]methanone
CID 174009613

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one?
The IUPAC name of 1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one (CID 123468814) is 1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one?
The canonical SMILES for 1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one is CNCC(=CC(C)C(C)CCN1CCCC1=O)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one?
The InChIKey is CIGRURQJROMKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37BN2O3/c1-15(10-12-23-11-8-9-18(23)24)16(2)13-17(14-22-7)21-25-19(3,4)20(5,6)26-21/h13,15-16,22H,8-12,14H2,1-7H3.
What are the key properties of 1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one?
1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one has a molecular weight of 364.34 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-dimethyl-7-(methylamino)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hept-5-enyl]pyrrolidin-2-one is sourced from PubChem (CID 123468814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).