tris[(prop-2-enoylamino)methyl] phosphate

C12H18N3O7P — CID 158064105

IUPACtris[(prop-2-enoylamino)methyl] phosphate
SMILESC=CC(=O)NCOP(=O)(OCNC(=O)C=C)OCNC(=O)C=C
InChIInChI=1S/C12H18N3O7P/c1-4-10(16)13-7-20-23(19,21-8-14-11(17)5-2)22-9-15-12(18)6-3/h4-6H,1-3,7-9H2,(H,13,16)(H,14,17)(H,15,18)
InChIKeyFLAAAHUUJGXBBZ-UHFFFAOYSA-N
MW347.26 g/mol
LogP-0.08
Rot. Bonds12

About tris[(prop-2-enoylamino)methyl] phosphate

tris[(prop-2-enoylamino)methyl] phosphate (PubChem CID 158064105) has the molecular formula C12H18N3O7P and a molecular weight of 347.26 g/mol. Its IUPAC name is tris[(prop-2-enoylamino)methyl] phosphate.

Molecular Properties

Compound Nametris[(prop-2-enoylamino)methyl] phosphate
PubChem CID158064105
Molecular FormulaC12H18N3O7P
Molecular Weight347.26 g/mol
Exact Mass347.09
IUPAC Nametris[(prop-2-enoylamino)methyl] phosphate
SMILESC=CC(=O)NCOP(=O)(OCNC(=O)C=C)OCNC(=O)C=C
InChIInChI=1S/C12H18N3O7P/c1-4-10(16)13-7-20-23(19,21-8-14-11(17)5-2)22-9-15-12(18)6-3/h4-6H,1-3,7-9H2,(H,13,16)(H,14,17)(H,15,18)
InChIKeyFLAAAHUUJGXBBZ-UHFFFAOYSA-N
XLogP-0.08
TPSA132.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.26
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

diethyl 4-(prop-2-enoylamino)butyl phosphate
CID 151131859
CID 173161904
CID 173161904
N-[[(E)-but-1-enoxy]methyl]prop-2-enamide
CID 23172057
ethene;N-(hydroxymethyl)prop-2-enamide
CID 88605914
N-(sulfanylmethyl)prop-2-enamide
CID 21197466
N-[4-(prop-2-enoylamino)butyl]prop-2-enamide
CID 11542941
methyl-[2-(prop-2-enoylamino)ethyl]phosphinic acid
CID 167585603
dimethoxy-methyl-[(prop-2-enoylamino)methoxy]azanium chloride
CID 174453609
formic acid;N-[(prop-2-enoylamino)methyl]prop-2-enamide
CID 88793107
N-[12-(prop-2-enoylamino)dodecyl]prop-2-enamide;N-[9-(prop-2-enoylamino)nonyl]prop-2-enamide
CID 159527537
N-(2,3,4-trihydroxybutoxymethyl)prop-2-enamide
CID 88892230
N-(ethoxymethyl)prop-2-enamide;N-propan-2-ylprop-2-enamide
CID 87880276

Frequently Asked Questions

What is the IUPAC name of tris[(prop-2-enoylamino)methyl] phosphate?
The IUPAC name of tris[(prop-2-enoylamino)methyl] phosphate (CID 158064105) is tris[(prop-2-enoylamino)methyl] phosphate.
What is the SMILES notation for tris[(prop-2-enoylamino)methyl] phosphate?
The canonical SMILES for tris[(prop-2-enoylamino)methyl] phosphate is C=CC(=O)NCOP(=O)(OCNC(=O)C=C)OCNC(=O)C=C.
What is the InChIKey of tris[(prop-2-enoylamino)methyl] phosphate?
The InChIKey is FLAAAHUUJGXBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N3O7P/c1-4-10(16)13-7-20-23(19,21-8-14-11(17)5-2)22-9-15-12(18)6-3/h4-6H,1-3,7-9H2,(H,13,16)(H,14,17)(H,15,18).
What are the key properties of tris[(prop-2-enoylamino)methyl] phosphate?
tris[(prop-2-enoylamino)methyl] phosphate has a molecular weight of 347.26 g/mol, XLogP of -0.08, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tris[(prop-2-enoylamino)methyl] phosphate is sourced from PubChem (CID 158064105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).