tert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid

C20H37N4O4P — CID 172525540

IUPACtert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid
SMILESCC(C)(C)n1cc(CCCC(=O)NC2CCC(OP(=O)(O)C(C)(C)C)CC2)nn1
InChIInChI=1S/C20H37N4O4P/c1-19(2,3)24-14-16(22-23-24)8-7-9-18(25)21-15-10-12-17(13-11-15)28-29(26,27)20(4,5)6/h14-15,17H,7-13H2,1-6H3,(H,21,25)(H,26,27)
InChIKeyJRCZQZLGWZIHSB-UHFFFAOYSA-N
MW428.51 g/mol
LogP3.78
Rot. Bonds7

About tert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid

tert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid (PubChem CID 172525540) has the molecular formula C20H37N4O4P and a molecular weight of 428.51 g/mol. Its IUPAC name is tert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid.

Molecular Properties

Compound Nametert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid
PubChem CID172525540
Molecular FormulaC20H37N4O4P
Molecular Weight428.51 g/mol
Exact Mass428.26
IUPAC Nametert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid
SMILESCC(C)(C)n1cc(CCCC(=O)NC2CCC(OP(=O)(O)C(C)(C)C)CC2)nn1
InChIInChI=1S/C20H37N4O4P/c1-19(2,3)24-14-16(22-23-24)8-7-9-18(25)21-15-10-12-17(13-11-15)28-29(26,27)20(4,5)6/h14-15,17H,7-13H2,1-6H3,(H,21,25)(H,26,27)
InChIKeyJRCZQZLGWZIHSB-UHFFFAOYSA-N
XLogP3.78
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid?
The IUPAC name of tert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid (CID 172525540) is tert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid.
What is the SMILES notation for tert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid?
The canonical SMILES for tert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid is CC(C)(C)n1cc(CCCC(=O)NC2CCC(OP(=O)(O)C(C)(C)C)CC2)nn1.
What is the InChIKey of tert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid?
The InChIKey is JRCZQZLGWZIHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N4O4P/c1-19(2,3)24-14-16(22-23-24)8-7-9-18(25)21-15-10-12-17(13-11-15)28-29(26,27)20(4,5)6/h14-15,17H,7-13H2,1-6H3,(H,21,25)(H,26,27).
What are the key properties of tert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid?
tert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid has a molecular weight of 428.51 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[4-[4-(1-tert-butyltriazol-4-yl)butanoylamino]cyclohexyl]oxyphosphinic acid is sourced from PubChem (CID 172525540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).