[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

C19H24N2O3S — CID 47589072

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESCC1(C)[C@H]2CC=C(COC(=O)Cc3csc(N4CCCC4=O)n3)[C@@H]1C2
InChIInChI=1S/C19H24N2O3S/c1-19(2)13-6-5-12(15(19)8-13)10-24-17(23)9-14-11-25-18(20-14)21-7-3-4-16(21)22/h5,11,13,15H,3-4,6-10H2,1-2H3/t13-,15-/m0/s1
InChIKeyOEVUUSYYUOWQQW-ZFWWWQNUSA-N
MW360.48 g/mol
LogP3.35
Rot. Bonds5

About [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (PubChem CID 47589072) has the molecular formula C19H24N2O3S and a molecular weight of 360.48 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
PubChem CID47589072
Molecular FormulaC19H24N2O3S
Molecular Weight360.48 g/mol
Exact Mass360.15
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate
SMILESCC1(C)[C@H]2CC=C(COC(=O)Cc3csc(N4CCCC4=O)n3)[C@@H]1C2
InChIInChI=1S/C19H24N2O3S/c1-19(2)13-6-5-12(15(19)8-13)10-24-17(23)9-14-11-25-18(20-14)21-7-3-4-16(21)22/h5,11,13,15H,3-4,6-10H2,1-2H3/t13-,15-/m0/s1
InChIKeyOEVUUSYYUOWQQW-ZFWWWQNUSA-N
XLogP3.35
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate (CID 47589072) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is CC1(C)[C@H]2CC=C(COC(=O)Cc3csc(N4CCCC4=O)n3)[C@@H]1C2.
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
The InChIKey is OEVUUSYYUOWQQW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H24N2O3S/c1-19(2)13-6-5-12(15(19)8-13)10-24-17(23)9-14-11-25-18(20-14)21-7-3-4-16(21)22/h5,11,13,15H,3-4,6-10H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate has a molecular weight of 360.48 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl 2-[2-(2-oxopyrrolidin-1-yl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 47589072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).