tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate

C15H18N2O2 — CID 102140638

IUPACtert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate
SMILESC=CCc1ccccc1N(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H18N2O2/c1-5-8-12-9-6-7-10-13(12)17(11-16)14(18)19-15(2,3)4/h5-7,9-10H,1,8H2,2-4H3
InChIKeySAXAPLNMXZJXHE-UHFFFAOYSA-N
MW258.32 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate

tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate (PubChem CID 102140638) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate
PubChem CID102140638
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Nametert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate
SMILESC=CCc1ccccc1N(C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H18N2O2/c1-5-8-12-9-6-7-10-13(12)17(11-16)14(18)19-15(2,3)4/h5-7,9-10H,1,8H2,2-4H3
InChIKeySAXAPLNMXZJXHE-UHFFFAOYSA-N
XLogP3.64
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-cyano-N-[2-(2-methylprop-2-enyl)phenyl]carbamate
CID 102140627
tert-butyl N-(4-methylphenyl)sulfonyl-N-(2-prop-2-enylphenyl)carbamate
CID 102356550
tert-butyl N-pent-4-en-1-ynyl-N-phenylcarbamate
CID 165179783
tert-butyl N-[2-(hydroxymethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232071
tert-butyl N-[2-(bromomethyl)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 121232067
(2-benzoyl-3-prop-2-enylphenyl) tert-butyl carbonate
CID 126660621
tert-butyl 3-prop-2-enylpyridine-2-carboxylate
CID 139490009
tert-butyl N-[(2-prop-2-enoxyphenyl)methyl]-N-prop-2-enylcarbamate
CID 132608817
N-methyl-2-prop-2-enyl-N-prop-2-ynylaniline
CID 134837419
N-acetyl-2-ethylsulfanyl-N-(2-prop-2-enylphenyl)acetamide
CID 10660175
tert-butyl N-[2-(2,2-dicyanoethenylamino)phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 168542700
tert-butyl N-benzyl-N-(2-oxohex-5-enyl)carbamate
CID 165471210

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate?
The IUPAC name of tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate (CID 102140638) is tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate.
What is the SMILES notation for tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate?
The canonical SMILES for tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate is C=CCc1ccccc1N(C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate?
The InChIKey is SAXAPLNMXZJXHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-5-8-12-9-6-7-10-13(12)17(11-16)14(18)19-15(2,3)4/h5-7,9-10H,1,8H2,2-4H3.
What are the key properties of tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate?
tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate has a molecular weight of 258.32 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyano-N-(2-prop-2-enylphenyl)carbamate is sourced from PubChem (CID 102140638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).