[3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid

C17H31N2O5P — CID 130364791

IUPAC[3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid
SMILESCC(=O)NC(CCP(=O)(O)O)C(=O)N1CCC(C2CCCCC2)CC1
InChIInChI=1S/C17H31N2O5P/c1-13(20)18-16(9-12-25(22,23)24)17(21)19-10-7-15(8-11-19)14-5-3-2-4-6-14/h14-16H,2-12H2,1H3,(H,18,20)(H2,22,23,24)
InChIKeyUYORZEHPBFOXIR-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.88
Rot. Bonds6

About [3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid

[3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid (PubChem CID 130364791) has the molecular formula C17H31N2O5P and a molecular weight of 374.42 g/mol. Its IUPAC name is [3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid.

Molecular Properties

Compound Name[3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid
PubChem CID130364791
Molecular FormulaC17H31N2O5P
Molecular Weight374.42 g/mol
Exact Mass374.20
IUPAC Name[3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid
SMILESCC(=O)NC(CCP(=O)(O)O)C(=O)N1CCC(C2CCCCC2)CC1
InChIInChI=1S/C17H31N2O5P/c1-13(20)18-16(9-12-25(22,23)24)17(21)19-10-7-15(8-11-19)14-5-3-2-4-6-14/h14-16H,2-12H2,1H3,(H,18,20)(H2,22,23,24)
InChIKeyUYORZEHPBFOXIR-UHFFFAOYSA-N
XLogP1.88
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid?
The IUPAC name of [3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid (CID 130364791) is [3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid.
What is the SMILES notation for [3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid?
The canonical SMILES for [3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid is CC(=O)NC(CCP(=O)(O)O)C(=O)N1CCC(C2CCCCC2)CC1.
What is the InChIKey of [3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid?
The InChIKey is UYORZEHPBFOXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N2O5P/c1-13(20)18-16(9-12-25(22,23)24)17(21)19-10-7-15(8-11-19)14-5-3-2-4-6-14/h14-16H,2-12H2,1H3,(H,18,20)(H2,22,23,24).
What are the key properties of [3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid?
[3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid has a molecular weight of 374.42 g/mol, XLogP of 1.88, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-acetamido-4-(4-cyclohexylpiperidin-1-yl)-4-oxobutyl]phosphonic acid is sourced from PubChem (CID 130364791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).