ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

C13H21NO2S — CID 40641504

IUPACethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC=C(C)C[C@H]1CC[C@@H]2SC[C@@H](C(=O)OCC)N12
InChIInChI=1S/C13H21NO2S/c1-4-16-13(15)11-8-17-12-6-5-10(14(11)12)7-9(2)3/h10-12H,2,4-8H2,1,3H3/t10-,11+,12+/m1/s1
InChIKeyGRJAJZDYXXXWKP-WOPDTQHZSA-N
MW255.38 g/mol
LogP2.42
Rot. Bonds4

About ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate

ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (PubChem CID 40641504) has the molecular formula C13H21NO2S and a molecular weight of 255.38 g/mol. Its IUPAC name is ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
PubChem CID40641504
Molecular FormulaC13H21NO2S
Molecular Weight255.38 g/mol
Exact Mass255.13
IUPAC Nameethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
SMILESC=C(C)C[C@H]1CC[C@@H]2SC[C@@H](C(=O)OCC)N12
InChIInChI=1S/C13H21NO2S/c1-4-16-13(15)11-8-17-12-6-5-10(14(11)12)7-9(2)3/h10-12H,2,4-8H2,1,3H3/t10-,11+,12+/m1/s1
InChIKeyGRJAJZDYXXXWKP-WOPDTQHZSA-N
XLogP2.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-prop-2-enyl-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 3834162
ethyl 6-(cyclohexylmethyl)-5-oxo-2,3,6,7,8,8a-hexahydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 54552301
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466
ethyl 4-acetylthiomorpholine-3-carboxylate
CID 60718017
ethyl thiirane-2-carboxylate
CID 12518686
ethyl 1-methoxyazetidine-2-carboxylate
CID 559398
ethyl 1-(2-methylidenebutyl)pyrrolidine-2-carboxylate
CID 66037356
ethyl (2S,5R)-5-(2-ethoxy-2-oxoethyl)-1-(3-ethoxy-3-oxopropanoyl)pyrrolidine-2-carboxylate
CID 162684449
trans-ethyl (1S,3R)-2,2-dimethyl-3-(2-methylprop-2-enyl)cyclopropane-1-carboxylate
CID 91717041
ethyl 1-(2-bromoprop-2-enyl)piperidine-2-carboxylate
CID 78968925
ethyl 3-(2,2-dimethylpropanoyl)-2-propan-2-yl-1,3-thiazolidine-4-carboxylate
CID 42728913
ethyl 1-[2-(trimethylsilylmethyl)prop-2-enyl]aziridine-2-carboxylate
CID 135041495

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The IUPAC name of ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate (CID 40641504) is ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate.
What is the SMILES notation for ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The canonical SMILES for ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is C=C(C)C[C@H]1CC[C@@H]2SC[C@@H](C(=O)OCC)N12.
What is the InChIKey of ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
The InChIKey is GRJAJZDYXXXWKP-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H21NO2S/c1-4-16-13(15)11-8-17-12-6-5-10(14(11)12)7-9(2)3/h10-12H,2,4-8H2,1,3H3/t10-,11+,12+/m1/s1.
What are the key properties of ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate?
ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 255.38 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,5R,7aS)-5-(2-methylprop-2-enyl)-2,3,5,6,7,7a-hexahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 40641504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).