ethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

C18H24N2O3S — CID 100613801

IUPACethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H]2CCCN2C(=O)C[C@@H]2C=CCCC2)n1
InChIInChI=1S/C18H24N2O3S/c1-2-23-18(22)14-12-24-17(19-14)15-9-6-10-20(15)16(21)11-13-7-4-3-5-8-13/h4,7,12-13,15H,2-3,5-6,8-11H2,1H3/t13-,15+/m1/s1
InChIKeyOCNYWAUSJZLYOR-HIFRSBDPSA-N
MW348.47 g/mol
LogP3.73
Rot. Bonds5

About ethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (PubChem CID 100613801) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is ethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
PubChem CID100613801
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Nameethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc([C@@H]2CCCN2C(=O)C[C@@H]2C=CCCC2)n1
InChIInChI=1S/C18H24N2O3S/c1-2-23-18(22)14-12-24-17(19-14)15-9-6-10-20(15)16(21)11-13-7-4-3-5-8-13/h4,7,12-13,15H,2-3,5-6,8-11H2,1H3/t13-,15+/m1/s1
InChIKeyOCNYWAUSJZLYOR-HIFRSBDPSA-N
XLogP3.73
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate (CID 100613801) is ethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc([C@@H]2CCCN2C(=O)C[C@@H]2C=CCCC2)n1.
What is the InChIKey of ethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
The InChIKey is OCNYWAUSJZLYOR-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-2-23-18(22)14-12-24-17(19-14)15-9-6-10-20(15)16(21)11-13-7-4-3-5-8-13/h4,7,12-13,15H,2-3,5-6,8-11H2,1H3/t13-,15+/m1/s1.
What are the key properties of ethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate?
ethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 348.47 g/mol, XLogP of 3.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2S)-1-[2-[(1R)-cyclohex-2-en-1-yl]acetyl]pyrrolidin-2-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 100613801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).