methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane

C19H33NO4S — CID 158258526

IUPACmethyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane
SMILESC=CCOC1CCCN(C(=O)C[C@H](C(=O)OC)C2CCCCC2)C1.S
InChIInChI=1S/C19H31NO4.H2S/c1-3-12-24-16-10-7-11-20(14-16)18(21)13-17(19(22)23-2)15-8-5-4-6-9-15;/h3,15-17H,1,4-14H2,2H3;1H2/t16?,17-;/m0./s1
InChIKeyGHOVHCDQPQWFTC-KRNWZFANSA-N
MW371.54 g/mol
LogP3.05
Rot. Bonds7

About methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane

methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane (PubChem CID 158258526) has the molecular formula C19H33NO4S and a molecular weight of 371.54 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane.

Molecular Properties

Compound Namemethyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane
PubChem CID158258526
Molecular FormulaC19H33NO4S
Molecular Weight371.54 g/mol
Exact Mass371.21
IUPAC Namemethyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane
SMILESC=CCOC1CCCN(C(=O)C[C@H](C(=O)OC)C2CCCCC2)C1.S
InChIInChI=1S/C19H31NO4.H2S/c1-3-12-24-16-10-7-11-20(14-16)18(21)13-17(19(22)23-2)15-8-5-4-6-9-15;/h3,15-17H,1,4-14H2,2H3;1H2/t16?,17-;/m0./s1
InChIKeyGHOVHCDQPQWFTC-KRNWZFANSA-N
XLogP3.05
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.54
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane?
The IUPAC name of methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane (CID 158258526) is methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane.
What is the SMILES notation for methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane?
The canonical SMILES for methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane is C=CCOC1CCCN(C(=O)C[C@H](C(=O)OC)C2CCCCC2)C1.S.
What is the InChIKey of methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane?
The InChIKey is GHOVHCDQPQWFTC-KRNWZFANSA-N. The full InChI is InChI=1S/C19H31NO4.H2S/c1-3-12-24-16-10-7-11-20(14-16)18(21)13-17(19(22)23-2)15-8-5-4-6-9-15;/h3,15-17H,1,4-14H2,2H3;1H2/t16?,17-;/m0./s1.
What are the key properties of methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane?
methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane has a molecular weight of 371.54 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate;sulfane is sourced from PubChem (CID 158258526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).