tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate

C14H17NO2 — CID 11195611

IUPACtert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C/C=C/c1ccccc1
InChIInChI=1S/C14H17NO2/c1-14(2,3)17-13(16)15-11-7-10-12-8-5-4-6-9-12/h4-11H,1-3H3/b10-7+,15-11+
InChIKeyZOZLGVLCHAADQJ-UNRYZTPYSA-N
MW231.30 g/mol
LogP3.71
Rot. Bonds2

About tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate

tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate (PubChem CID 11195611) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate
PubChem CID11195611
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Nametert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C/C=C/c1ccccc1
InChIInChI=1S/C14H17NO2/c1-14(2,3)17-13(16)15-11-7-10-12-8-5-4-6-9-12/h4-11H,1-3H3/b10-7+,15-11+
InChIKeyZOZLGVLCHAADQJ-UNRYZTPYSA-N
XLogP3.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate (CID 11195611) is tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate is CC(C)(C)OC(=O)/N=C/C=C/c1ccccc1.
What is the InChIKey of tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate?
The InChIKey is ZOZLGVLCHAADQJ-UNRYZTPYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-14(2,3)17-13(16)15-11-7-10-12-8-5-4-6-9-12/h4-11H,1-3H3/b10-7+,15-11+.
What are the key properties of tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate?
tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate has a molecular weight of 231.30 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[(E)-3-phenylprop-2-enylidene]carbamate is sourced from PubChem (CID 11195611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).