tert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate

C20H29N2O7P — CID 22645142

IUPACtert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate
SMILESCCOP(=O)(O/C=C/c1ccc(C#N)cc1OCCNC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C20H29N2O7P/c1-6-26-30(24,27-7-2)28-12-10-17-9-8-16(15-21)14-18(17)25-13-11-22-19(23)29-20(3,4)5/h8-10,12,14H,6-7,11,13H2,1-5H3,(H,22,23)/b12-10+
InChIKeyLSGANFSAEGYWFY-ZRDIBKRKSA-N
MW440.43 g/mol
LogP4.63
Rot. Bonds11

About tert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate

tert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate (PubChem CID 22645142) has the molecular formula C20H29N2O7P and a molecular weight of 440.43 g/mol. Its IUPAC name is tert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate
PubChem CID22645142
Molecular FormulaC20H29N2O7P
Molecular Weight440.43 g/mol
Exact Mass440.17
IUPAC Nametert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate
SMILESCCOP(=O)(O/C=C/c1ccc(C#N)cc1OCCNC(=O)OC(C)(C)C)OCC
InChIInChI=1S/C20H29N2O7P/c1-6-26-30(24,27-7-2)28-12-10-17-9-8-16(15-21)14-18(17)25-13-11-22-19(23)29-20(3,4)5/h8-10,12,14H,6-7,11,13H2,1-5H3,(H,22,23)/b12-10+
InChIKeyLSGANFSAEGYWFY-ZRDIBKRKSA-N
XLogP4.63
TPSA116.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate
CID 22645206
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tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate
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tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate
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tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
tert-butyl 3-(4-cyano-2-ethoxyphenoxy)propanoate
CID 116659181
tert-butyl N-[2-(4-fluoro-2-formylphenoxy)ethyl]carbamate
CID 118265568
tert-butyl N-[2-(4-bromo-2-formylphenoxy)ethyl]carbamate
CID 126961724
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate (CID 22645142) is tert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate is CCOP(=O)(O/C=C/c1ccc(C#N)cc1OCCNC(=O)OC(C)(C)C)OCC.
What is the InChIKey of tert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate?
The InChIKey is LSGANFSAEGYWFY-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H29N2O7P/c1-6-26-30(24,27-7-2)28-12-10-17-9-8-16(15-21)14-18(17)25-13-11-22-19(23)29-20(3,4)5/h8-10,12,14H,6-7,11,13H2,1-5H3,(H,22,23)/b12-10+.
What are the key properties of tert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate has a molecular weight of 440.43 g/mol, XLogP of 4.63, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-cyano-2-[(E)-2-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 22645142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).