(2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid

C20H33NO4 — CID 58091374

IUPAC(2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid
SMILESC=CCCCOC1CCN(C(=O)C[C@H](C(=O)O)C2CCCCC2)CC1
InChIInChI=1S/C20H33NO4/c1-2-3-7-14-25-17-10-12-21(13-11-17)19(22)15-18(20(23)24)16-8-5-4-6-9-16/h2,16-18H,1,3-15H2,(H,23,24)/t18-/m0/s1
InChIKeyRFHQLBWCAQLZLG-SFHVURJKSA-N
MW351.49 g/mol
LogP3.63
Rot. Bonds9

About (2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid

(2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid (PubChem CID 58091374) has the molecular formula C20H33NO4 and a molecular weight of 351.49 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid
PubChem CID58091374
Molecular FormulaC20H33NO4
Molecular Weight351.49 g/mol
Exact Mass351.24
IUPAC Name(2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid
SMILESC=CCCCOC1CCN(C(=O)C[C@H](C(=O)O)C2CCCCC2)CC1
InChIInChI=1S/C20H33NO4/c1-2-3-7-14-25-17-10-12-21(13-11-17)19(22)15-18(20(23)24)16-8-5-4-6-9-16/h2,16-18H,1,3-15H2,(H,23,24)/t18-/m0/s1
InChIKeyRFHQLBWCAQLZLG-SFHVURJKSA-N
XLogP3.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid?
The IUPAC name of (2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid (CID 58091374) is (2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid?
The canonical SMILES for (2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid is C=CCCCOC1CCN(C(=O)C[C@H](C(=O)O)C2CCCCC2)CC1.
What is the InChIKey of (2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid?
The InChIKey is RFHQLBWCAQLZLG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H33NO4/c1-2-3-7-14-25-17-10-12-21(13-11-17)19(22)15-18(20(23)24)16-8-5-4-6-9-16/h2,16-18H,1,3-15H2,(H,23,24)/t18-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid?
(2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid has a molecular weight of 351.49 g/mol, XLogP of 3.63, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-4-oxo-4-(4-pent-4-enoxypiperidin-1-yl)butanoic acid is sourced from PubChem (CID 58091374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).