(5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium

C8H13NO5P+ — CID 91600169

IUPAC(5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium
SMILESCOC(=O)C(=CC[P+](=O)CO)CC(N)=O
InChIInChI=1S/C8H12NO5P/c1-14-8(12)6(4-7(9)11)2-3-15(13)5-10/h2,10H,3-5H2,1H3,(H-,9,11)/p+1
InChIKeyDWPCAFRHZMUYFP-UHFFFAOYSA-O
MW234.17 g/mol
LogP-0.26
Rot. Bonds6

About (5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium

(5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium (PubChem CID 91600169) has the molecular formula C8H13NO5P+ and a molecular weight of 234.17 g/mol. Its IUPAC name is (5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium.

Molecular Properties

Compound Name(5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium
PubChem CID91600169
Molecular FormulaC8H13NO5P+
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name(5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium
SMILESCOC(=O)C(=CC[P+](=O)CO)CC(N)=O
InChIInChI=1S/C8H12NO5P/c1-14-8(12)6(4-7(9)11)2-3-15(13)5-10/h2,10H,3-5H2,1H3,(H-,9,11)/p+1
InChIKeyDWPCAFRHZMUYFP-UHFFFAOYSA-O
XLogP-0.26
TPSA106.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium?
The IUPAC name of (5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium (CID 91600169) is (5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium.
What is the SMILES notation for (5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium?
The canonical SMILES for (5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium is COC(=O)C(=CC[P+](=O)CO)CC(N)=O.
What is the InChIKey of (5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium?
The InChIKey is DWPCAFRHZMUYFP-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H12NO5P/c1-14-8(12)6(4-7(9)11)2-3-15(13)5-10/h2,10H,3-5H2,1H3,(H-,9,11)/p+1.
What are the key properties of (5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium?
(5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium has a molecular weight of 234.17 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-methoxycarbonyl-5-oxopent-2-enyl)-(hydroxymethyl)-oxophosphanium is sourced from PubChem (CID 91600169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).