tert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate

C14H28NO6P — CID 22267087

IUPACtert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate
SMILESCCOP(=O)(C/C=C/C(CO)NC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C14H28NO6P/c1-6-19-22(18,20-7-2)10-8-9-12(11-16)15-13(17)21-14(3,4)5/h8-9,12,16H,6-7,10-11H2,1-5H3,(H,15,17)/b9-8+
InChIKeyKBPAXGYRHXRCPP-CMDGGOBGSA-N
MW337.35 g/mol
LogP2.69
Rot. Bonds9

About tert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate

tert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate (PubChem CID 22267087) has the molecular formula C14H28NO6P and a molecular weight of 337.35 g/mol. Its IUPAC name is tert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate
PubChem CID22267087
Molecular FormulaC14H28NO6P
Molecular Weight337.35 g/mol
Exact Mass337.17
IUPAC Nametert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate
SMILESCCOP(=O)(C/C=C/C(CO)NC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C14H28NO6P/c1-6-19-22(18,20-7-2)10-8-9-12(11-16)15-13(17)21-14(3,4)5/h8-9,12,16H,6-7,10-11H2,1-5H3,(H,15,17)/b9-8+
InChIKeyKBPAXGYRHXRCPP-CMDGGOBGSA-N
XLogP2.69
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate (CID 22267087) is tert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate is CCOP(=O)(C/C=C/C(CO)NC(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate?
The InChIKey is KBPAXGYRHXRCPP-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H28NO6P/c1-6-19-22(18,20-7-2)10-8-9-12(11-16)15-13(17)21-14(3,4)5/h8-9,12,16H,6-7,10-11H2,1-5H3,(H,15,17)/b9-8+.
What are the key properties of tert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate?
tert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate has a molecular weight of 337.35 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-5-diethoxyphosphoryl-1-hydroxypent-3-en-2-yl]carbamate is sourced from PubChem (CID 22267087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).