azanium 1-diethoxyphosphorylcyclopentane-1-carboxylate

C10H22NO5P — CID 2840419

IUPACazanium 1-diethoxyphosphorylcyclopentane-1-carboxylate
SMILESCCOP(=O)(OCC)C1(C(=O)[O-])CCCC1.[NH4+]
InChIInChI=1S/C10H19O5P.H3N/c1-3-14-16(13,15-4-2)10(9(11)12)7-5-6-8-10;/h3-8H2,1-2H3,(H,11,12);1H3
InChIKeyVKIWHZHGDCCCDG-UHFFFAOYSA-N
MW267.26 g/mol
LogP1.69
Rot. Bonds6

About azanium 1-diethoxyphosphorylcyclopentane-1-carboxylate

azanium 1-diethoxyphosphorylcyclopentane-1-carboxylate (PubChem CID 2840419) has the molecular formula C10H22NO5P and a molecular weight of 267.26 g/mol. Its IUPAC name is azanium 1-diethoxyphosphorylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nameazanium 1-diethoxyphosphorylcyclopentane-1-carboxylate
PubChem CID2840419
Molecular FormulaC10H22NO5P
Molecular Weight267.26 g/mol
Exact Mass267.12
IUPAC Nameazanium 1-diethoxyphosphorylcyclopentane-1-carboxylate
SMILESCCOP(=O)(OCC)C1(C(=O)[O-])CCCC1.[NH4+]
InChIInChI=1S/C10H19O5P.H3N/c1-3-14-16(13,15-4-2)10(9(11)12)7-5-6-8-10;/h3-8H2,1-2H3,(H,11,12);1H3
InChIKeyVKIWHZHGDCCCDG-UHFFFAOYSA-N
XLogP1.69
TPSA112.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.26
LogP ≤ 51.69
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 azanium 1-diethoxyphosphorylcyclopentane-1-carboxylate?
The IUPAC name of azanium 1-diethoxyphosphorylcyclopentane-1-carboxylate (CID 2840419) is azanium 1-diethoxyphosphorylcyclopentane-1-carboxylate.
What is the SMILES notation for azanium 1-diethoxyphosphorylcyclopentane-1-carboxylate?
The canonical SMILES for azanium 1-diethoxyphosphorylcyclopentane-1-carboxylate is CCOP(=O)(OCC)C1(C(=O)[O-])CCCC1.[NH4+].
What is the InChIKey of azanium 1-diethoxyphosphorylcyclopentane-1-carboxylate?
The InChIKey is VKIWHZHGDCCCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19O5P.H3N/c1-3-14-16(13,15-4-2)10(9(11)12)7-5-6-8-10;/h3-8H2,1-2H3,(H,11,12);1H3.
What are the key properties of azanium 1-diethoxyphosphorylcyclopentane-1-carboxylate?
azanium 1-diethoxyphosphorylcyclopentane-1-carboxylate has a molecular weight of 267.26 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 1-diethoxyphosphorylcyclopentane-1-carboxylate is sourced from PubChem (CID 2840419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).