tert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate

C15H23NO3S — CID 163625329

IUPACtert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate
SMILESC=CCC1CC2(C)SCN(C(=O)OC(C)(C)C)[C@@H]2C1=O
InChIInChI=1S/C15H23NO3S/c1-6-7-10-8-15(5)12(11(10)17)16(9-20-15)13(18)19-14(2,3)4/h6,10,12H,1,7-9H2,2-5H3/t10?,12-,15?/m1/s1
InChIKeyHRNGIKSMJRBJHV-WBFHCKIUSA-N
MW297.42 g/mol
LogP3.22
Rot. Bonds2

About tert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate

tert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate (PubChem CID 163625329) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is tert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate
PubChem CID163625329
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Nametert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate
SMILESC=CCC1CC2(C)SCN(C(=O)OC(C)(C)C)[C@@H]2C1=O
InChIInChI=1S/C15H23NO3S/c1-6-7-10-8-15(5)12(11(10)17)16(9-20-15)13(18)19-14(2,3)4/h6,10,12H,1,7-9H2,2-5H3/t10?,12-,15?/m1/s1
InChIKeyHRNGIKSMJRBJHV-WBFHCKIUSA-N
XLogP3.22
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate 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

tert-butyl 6-oxo-7-prop-2-enyl-2-azaspiro[3.4]octane-2-carboxylate
CID 146276977
tert-butyl 4-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 18340820
tert-butyl 3-propan-2-ylidene-2-prop-2-enylpyrrolidine-1-carboxylate
CID 71473269
tert-butyl 2-[(3R)-4-oxo-5-prop-2-enyloxan-3-yl]acetate
CID 134167886
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
(4S)-5,5-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 17040129
tert-butyl 4-prop-2-enylpiperidine-1-carboxylate
CID 11117722
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-2-carboxylic acid
CID 22235304
1-O-tert-butyl 2-O-ethyl (2S,4R)-5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 5287387
(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4,4-bis(prop-2-enyl)pyrrolidine-2-carboxylic acid
CID 175259856
tert-butyl (4R)-2,2-dimethyl-4-prop-2-enyl-1,3-oxazolidine-3-carboxylate
CID 101170002
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate?
The IUPAC name of tert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate (CID 163625329) is tert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate?
The canonical SMILES for tert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate is C=CCC1CC2(C)SCN(C(=O)OC(C)(C)C)[C@@H]2C1=O.
What is the InChIKey of tert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate?
The InChIKey is HRNGIKSMJRBJHV-WBFHCKIUSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-6-7-10-8-15(5)12(11(10)17)16(9-20-15)13(18)19-14(2,3)4/h6,10,12H,1,7-9H2,2-5H3/t10?,12-,15?/m1/s1.
What are the key properties of tert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate?
tert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate has a molecular weight of 297.42 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR)-6a-methyl-4-oxo-5-prop-2-enyl-2,3a,5,6-tetrahydrocyclopenta[d][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 163625329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).