ethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate

C17H27NO5 — CID 6542913

IUPACethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@]1(CC)C(=O)O[C@H](C(=O)NC2CCCCC2)[C@@H]1C
InChIInChI=1S/C17H27NO5/c1-4-17(15(20)22-5-2)11(3)13(23-16(17)21)14(19)18-12-9-7-6-8-10-12/h11-13H,4-10H2,1-3H3,(H,18,19)/t11-,13-,17+/m0/s1
InChIKeyYGKNEFFMXHQDKE-PLQHRBFRSA-N
MW325.41 g/mol
LogP1.96
Rot. Bonds5

About ethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate

ethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate (PubChem CID 6542913) has the molecular formula C17H27NO5 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate
PubChem CID6542913
Molecular FormulaC17H27NO5
Molecular Weight325.41 g/mol
Exact Mass325.19
IUPAC Nameethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@]1(CC)C(=O)O[C@H](C(=O)NC2CCCCC2)[C@@H]1C
InChIInChI=1S/C17H27NO5/c1-4-17(15(20)22-5-2)11(3)13(23-16(17)21)14(19)18-12-9-7-6-8-10-12/h11-13H,4-10H2,1-3H3,(H,18,19)/t11-,13-,17+/m0/s1
InChIKeyYGKNEFFMXHQDKE-PLQHRBFRSA-N
XLogP1.96
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S,4R,5R)-5-(cyclohexylcarbamoyl)-4-methyl-2-oxo-3-pentyloxolane-3-carboxylate
CID 7315630
ethyl 2-(cyclohexylcarbamoyl)cyclopropane-1-carboxylate
CID 102105181
(4S,5S)-4-N,5-N-dicyclohexyl-2,2-dimethyl-1,3-dioxolane-4,5-dicarboxamide
CID 981369
ethyl 2-[[amino-(cyclohexylamino)methylidene]amino]acetate
CID 62361877
ethyl 1-(cyclopentylamino)cyclooctane-1-carboxylate
CID 54892627
(4S,5S)-2-tert-butyl-4-N,5-N-dicyclohexyl-2-methyl-1,3-dioxolane-4,5-dicarboxamide
CID 2301711
ethyl 3-(cycloheptylamino)-5-methylthiolane-3-carboxylate
CID 79949178
ethyl 1-(cyclopentylamino)cyclobutane-1-carboxylate
CID 62389815
N-cyclohexylcyclohexanamine;1-ethoxycarbonylcyclopropane-1-carboxylic acid
CID 174978699
N-cyclohexyl-2-oxooxolane-3-carboxamide
CID 121221667
ethyl 4-(cyclopentylamino)oxane-4-carboxylate
CID 54892867
ethyl 2-(cyclopentylamino)adamantane-2-carboxylate
CID 62772538

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate (CID 6542913) is ethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate is CCOC(=O)[C@]1(CC)C(=O)O[C@H](C(=O)NC2CCCCC2)[C@@H]1C.
What is the InChIKey of ethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate?
The InChIKey is YGKNEFFMXHQDKE-PLQHRBFRSA-N. The full InChI is InChI=1S/C17H27NO5/c1-4-17(15(20)22-5-2)11(3)13(23-16(17)21)14(19)18-12-9-7-6-8-10-12/h11-13H,4-10H2,1-3H3,(H,18,19)/t11-,13-,17+/m0/s1.
What are the key properties of ethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate?
ethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R,4R,5S)-5-(cyclohexylcarbamoyl)-3-ethyl-4-methyl-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 6542913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).