2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one

C22H29N2O4P — CID 85115600

IUPAC2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H29N2O4P/c1-3-17(2)21(23)22(25)24-16-10-15-20(24)29(26,27-18-11-6-4-7-12-18)28-19-13-8-5-9-14-19/h4-9,11-14,17,20-21H,3,10,15-16,23H2,1-2H3
InChIKeyKIDDMZJRFUKWAI-UHFFFAOYSA-N
MW416.46 g/mol
LogP4.66
Rot. Bonds8

About 2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one

2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one (PubChem CID 85115600) has the molecular formula C22H29N2O4P and a molecular weight of 416.46 g/mol. Its IUPAC name is 2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one.

Molecular Properties

Compound Name2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one
PubChem CID85115600
Molecular FormulaC22H29N2O4P
Molecular Weight416.46 g/mol
Exact Mass416.19
IUPAC Name2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one
SMILESCCC(C)C(N)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1
InChIInChI=1S/C22H29N2O4P/c1-3-17(2)21(23)22(25)24-16-10-15-20(24)29(26,27-18-11-6-4-7-12-18)28-19-13-8-5-9-14-19/h4-9,11-14,17,20-21H,3,10,15-16,23H2,1-2H3
InChIKeyKIDDMZJRFUKWAI-UHFFFAOYSA-N
XLogP4.66
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one?
The IUPAC name of 2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one (CID 85115600) is 2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one.
What is the SMILES notation for 2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one?
The canonical SMILES for 2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one is CCC(C)C(N)C(=O)N1CCCC1P(=O)(Oc1ccccc1)Oc1ccccc1.
What is the InChIKey of 2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one?
The InChIKey is KIDDMZJRFUKWAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N2O4P/c1-3-17(2)21(23)22(25)24-16-10-15-20(24)29(26,27-18-11-6-4-7-12-18)28-19-13-8-5-9-14-19/h4-9,11-14,17,20-21H,3,10,15-16,23H2,1-2H3.
What are the key properties of 2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one?
2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one has a molecular weight of 416.46 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(2-diphenoxyphosphorylpyrrolidin-1-yl)-3-methylpentan-1-one is sourced from PubChem (CID 85115600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).