methyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate

C17H27NO4S — CID 129449615

IUPACmethyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCS[C@H](C)C[C@@H]1CC(N2CCOCC2)=CC(=O)[C@H]1C(=O)OC
InChIInChI=1S/C17H27NO4S/c1-4-23-12(2)9-13-10-14(18-5-7-22-8-6-18)11-15(19)16(13)17(20)21-3/h11-13,16H,4-10H2,1-3H3/t12-,13-,16+/m1/s1
InChIKeySRAPBEIRSKNNIS-IOASZLSFSA-N
MW341.47 g/mol
LogP2.11
Rot. Bonds6

About methyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate

methyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate (PubChem CID 129449615) has the molecular formula C17H27NO4S and a molecular weight of 341.47 g/mol. Its IUPAC name is methyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate
PubChem CID129449615
Molecular FormulaC17H27NO4S
Molecular Weight341.47 g/mol
Exact Mass341.17
IUPAC Namemethyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate
SMILESCCS[C@H](C)C[C@@H]1CC(N2CCOCC2)=CC(=O)[C@H]1C(=O)OC
InChIInChI=1S/C17H27NO4S/c1-4-23-12(2)9-13-10-14(18-5-7-22-8-6-18)11-15(19)16(13)17(20)21-3/h11-13,16H,4-10H2,1-3H3/t12-,13-,16+/m1/s1
InChIKeySRAPBEIRSKNNIS-IOASZLSFSA-N
XLogP2.11
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.47
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate (CID 129449615) is methyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate is CCS[C@H](C)C[C@@H]1CC(N2CCOCC2)=CC(=O)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate?
The InChIKey is SRAPBEIRSKNNIS-IOASZLSFSA-N. The full InChI is InChI=1S/C17H27NO4S/c1-4-23-12(2)9-13-10-14(18-5-7-22-8-6-18)11-15(19)16(13)17(20)21-3/h11-13,16H,4-10H2,1-3H3/t12-,13-,16+/m1/s1.
What are the key properties of methyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate?
methyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate has a molecular weight of 341.47 g/mol, XLogP of 2.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6S)-6-[(2R)-2-ethylsulfanylpropyl]-4-morpholin-4-yl-2-oxocyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 129449615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).