ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate

C15H24NO6P — CID 101492809

IUPACethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate
SMILESCCOC(=O)c1cc(=O)ccn1CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C15H24NO6P/c1-6-20-15(18)14-9-13(17)7-8-16(14)10-23(19,21-11(2)3)22-12(4)5/h7-9,11-12H,6,10H2,1-5H3
InChIKeyYXNABFVNEAPNOT-UHFFFAOYSA-N
MW345.33 g/mol
LogP3.03
Rot. Bonds8

About ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate

ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate (PubChem CID 101492809) has the molecular formula C15H24NO6P and a molecular weight of 345.33 g/mol. Its IUPAC name is ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate
PubChem CID101492809
Molecular FormulaC15H24NO6P
Molecular Weight345.33 g/mol
Exact Mass345.13
IUPAC Nameethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate
SMILESCCOC(=O)c1cc(=O)ccn1CP(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C15H24NO6P/c1-6-20-15(18)14-9-13(17)7-8-16(14)10-23(19,21-11(2)3)22-12(4)5/h7-9,11-12H,6,10H2,1-5H3
InChIKeyYXNABFVNEAPNOT-UHFFFAOYSA-N
XLogP3.03
TPSA83.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.33
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxoquinoline-3-carboxylate
CID 62707271
ethyl 1-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopyridine-2-carboxylate
CID 175780669
ethyl 1-(2-methylbutyl)pyrrole-2-carboxylate
CID 102604439
benzyl (2S)-4-[1-[di(propan-2-yloxy)phosphorylmethyl]-2-oxo-4-pyridinyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 100930222
ethyl 1-(1-phenylethyl)pyrrole-2-carboxylate
CID 75166606
ethyl 1-ethyl-4-iodopyrrole-2-carboxylate
CID 68698718
ethyl 1-[2-[methyl(propan-2-yl)amino]-2-oxoethyl]pyrrole-2-carboxylate
CID 105421898
ethyl 1-ethyl-3-propan-2-ylpyrazole-5-carboxylate
CID 112727118
ethyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 45089372
ethyl 5-amino-1-methylpyrrole-2-carboxylate;hydrochloride
CID 131699646
ethyl 1-(2-ethoxycarbonylpyrrol-1-yl)oxypyrrole-2-carboxylate
CID 57142997
ethyl 1-(2,3-dihydroxypropyl)-3-methylpyrrole-2-carboxylate
CID 105421719

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate?
The IUPAC name of ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate (CID 101492809) is ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate.
What is the SMILES notation for ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate?
The canonical SMILES for ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate is CCOC(=O)c1cc(=O)ccn1CP(=O)(OC(C)C)OC(C)C.
What is the InChIKey of ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate?
The InChIKey is YXNABFVNEAPNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24NO6P/c1-6-20-15(18)14-9-13(17)7-8-16(14)10-23(19,21-11(2)3)22-12(4)5/h7-9,11-12H,6,10H2,1-5H3.
What are the key properties of ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate?
ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate has a molecular weight of 345.33 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[di(propan-2-yloxy)phosphorylmethyl]-4-oxopyridine-2-carboxylate is sourced from PubChem (CID 101492809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).