ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

C16H25NO4S — CID 11595066

IUPACethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(C)(C)N1C(=O)C(=O)C1CCCCC1
InChIInChI=1S/C16H25NO4S/c1-4-21-15(20)12-10-22-16(2,3)17(12)14(19)13(18)11-8-6-5-7-9-11/h11-12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyMMVUCOVIDMYRIU-LBPRGKRZSA-N
MW327.45 g/mol
LogP2.38
Rot. Bonds4

About ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (PubChem CID 11595066) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
PubChem CID11595066
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Nameethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCCOC(=O)[C@@H]1CSC(C)(C)N1C(=O)C(=O)C1CCCCC1
InChIInChI=1S/C16H25NO4S/c1-4-21-15(20)12-10-22-16(2,3)17(12)14(19)13(18)11-8-6-5-7-9-11/h11-12H,4-10H2,1-3H3/t12-/m0/s1
InChIKeyMMVUCOVIDMYRIU-LBPRGKRZSA-N
XLogP2.38
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate with MolForge

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Related Compounds

ethyl (4R)-3-(2-cyclopentyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11674036
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
CID 59417753
CID 59417753
ethyl (2R)-1-chloropiperidine-2-carboxylate
CID 124514605
ethyl (3R)-8-phenyl-4-(2-piperidin-1-ylacetyl)-1-thia-4-azaspiro[4.5]decane-3-carboxylate
CID 10812559
3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11697479
ethyl 1-(1-aminocyclohexanecarbonyl)piperidine-2-carboxylate
CID 60952886
ethyl piperidin-1-ium-3-carboxylate;hydrochloride
CID 86633098
ethyl 1-cyclopentylaziridine-2-carboxylate
CID 117009956
ethyl 2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-4-carboxylate
CID 68891069
ethyl (2S)-1-chlorosulfonylpiperidine-2-carboxylate
CID 59049637
diethyl (2R,5S)-1-methylpyrrolidine-2,5-dicarboxylate
CID 13279466

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (CID 11595066) is ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is CCOC(=O)[C@@H]1CSC(C)(C)N1C(=O)C(=O)C1CCCCC1.
What is the InChIKey of ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is MMVUCOVIDMYRIU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-4-21-15(20)12-10-22-16(2,3)17(12)14(19)13(18)11-8-6-5-7-9-11/h11-12H,4-10H2,1-3H3/t12-/m0/s1.
What are the key properties of ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 327.45 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-3-(2-cyclohexyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 11595066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).