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

C19H31NO4 — CID 58091368

IUPACmethyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate
SMILESC=CCOC1CCCN(C(=O)C[C@H](C(=O)OC)C2CCCCC2)C1
InChIInChI=1S/C19H31NO4/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/t16?,17-/m0/s1
InChIKeyBSCNBPJGIIPFGB-DJNXLDHESA-N
MW337.46 g/mol
LogP2.94
Rot. Bonds7

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

methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate (PubChem CID 58091368) has the molecular formula C19H31NO4 and a molecular weight of 337.46 g/mol. Its IUPAC name is methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate
PubChem CID58091368
Molecular FormulaC19H31NO4
Molecular Weight337.46 g/mol
Exact Mass337.23
IUPAC Namemethyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate
SMILESC=CCOC1CCCN(C(=O)C[C@H](C(=O)OC)C2CCCCC2)C1
InChIInChI=1S/C19H31NO4/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/t16?,17-/m0/s1
InChIKeyBSCNBPJGIIPFGB-DJNXLDHESA-N
XLogP2.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 52.94
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?
The IUPAC name of methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate (CID 58091368) is methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate.
What is the SMILES notation for methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate?
The canonical SMILES for methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate is C=CCOC1CCCN(C(=O)C[C@H](C(=O)OC)C2CCCCC2)C1.
What is the InChIKey of methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate?
The InChIKey is BSCNBPJGIIPFGB-DJNXLDHESA-N. The full InChI is InChI=1S/C19H31NO4/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/t16?,17-/m0/s1.
What are the key properties of methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate?
methyl (2S)-2-cyclohexyl-4-oxo-4-(3-prop-2-enoxypiperidin-1-yl)butanoate has a molecular weight of 337.46 g/mol, XLogP of 2.94, 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 is sourced from PubChem (CID 58091368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).