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

C16H21N2O7P — CID 22645206

IUPACtert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cc(C#N)ccc1/C=C/OP(=O)(O)O
InChIInChI=1S/C16H21N2O7P/c1-16(2,3)25-15(19)18-7-9-23-14-10-12(11-17)4-5-13(14)6-8-24-26(20,21)22/h4-6,8,10H,7,9H2,1-3H3,(H,18,19)(H2,20,21,22)/b8-6+
InChIKeyLJUHYWZVCRMUQC-SOFGYWHQSA-N
MW384.33 g/mol
LogP2.54
Rot. Bonds7

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

tert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate (PubChem CID 22645206) has the molecular formula C16H21N2O7P and a molecular weight of 384.33 g/mol. Its IUPAC name is tert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate
PubChem CID22645206
Molecular FormulaC16H21N2O7P
Molecular Weight384.33 g/mol
Exact Mass384.11
IUPAC Nametert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOc1cc(C#N)ccc1/C=C/OP(=O)(O)O
InChIInChI=1S/C16H21N2O7P/c1-16(2,3)25-15(19)18-7-9-23-14-10-12(11-17)4-5-13(14)6-8-24-26(20,21)22/h4-6,8,10H,7,9H2,1-3H3,(H,18,19)(H2,20,21,22)/b8-6+
InChIKeyLJUHYWZVCRMUQC-SOFGYWHQSA-N
XLogP2.54
TPSA138.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-diethoxyphosphoryloxyethenyl]phenoxy]ethyl]carbamate
CID 22645142
tert-butyl N-[3-(2-amino-4-cyanophenoxy)propyl]carbamate
CID 130270700
tert-butyl N-[2-(4-cyano-2-cyclopropylphenoxy)ethyl]carbamate
CID 170995630
tert-butyl N-[2-(2-cyano-5-methylphenoxy)ethyl]carbamate
CID 166513843
methyl 3-[2-(2-aminoethoxy)-4-cyanophenyl]prop-2-enoate
CID 174401591
tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate
CID 169467497
tert-butyl N-[[4-cyano-2-(trifluoromethoxy)phenyl]methyl]carbamate
CID 68755510
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-[(6-cyano-1H-benzimidazol-2-yl)methyl]carbamate
CID 118213920
tert-butyl N-[2-(4-cyano-2-fluorophenyl)ethyl]carbamate
CID 141083538
tert-butyl N-[2-[4-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]phenoxy]ethyl]carbamate
CID 170106812

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate (CID 22645206) is tert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOc1cc(C#N)ccc1/C=C/OP(=O)(O)O.
What is the InChIKey of tert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate?
The InChIKey is LJUHYWZVCRMUQC-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H21N2O7P/c1-16(2,3)25-15(19)18-7-9-23-14-10-12(11-17)4-5-13(14)6-8-24-26(20,21)22/h4-6,8,10H,7,9H2,1-3H3,(H,18,19)(H2,20,21,22)/b8-6+.
What are the key properties of tert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate has a molecular weight of 384.33 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[5-cyano-2-[(E)-2-phosphonooxyethenyl]phenoxy]ethyl]carbamate is sourced from PubChem (CID 22645206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).