tert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate

C12H20N2O3 — CID 163978850

IUPACtert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(C/C=C/C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(15)14(9-10-16-4)8-6-5-7-13/h5-6H,8-10H2,1-4H3/b6-5+
InChIKeySWOOFPJQLSURJZ-AATRIKPKSA-N
MW240.30 g/mol
LogP1.95
Rot. Bonds5

About tert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate (PubChem CID 163978850) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate
PubChem CID163978850
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(C/C=C/C#N)C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(15)14(9-10-16-4)8-6-5-7-13/h5-6H,8-10H2,1-4H3/b6-5+
InChIKeySWOOFPJQLSURJZ-AATRIKPKSA-N
XLogP1.95
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl N-(cyanomethyl)-N-(prop-2-EN-1-YL)carbamate
CID 123139712
tert-butyl 4-[(E)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate
CID 58180979
tert-butyl 4-[(Z)-3-cyanoprop-2-enyl]-3-(methoxymethyl)piperazine-1-carboxylate
CID 67054932
Tert-butyl 4-[3-cyanoprop-2-en-1-yl]-3-(methoxymethyl)piperazine-1-carboxylate
CID 67054935
2-(dimethylamino)ethyl N,N-bis[(E)-but-2-enyl]carbamate
CID 117649706
tert-butyl 3,5-dihydro-2H-1,4-oxazepine-4-carboxylate
CID 84668960
tert-butyl N-(2-methoxyethyl)-N-(prop-2-en-1-yl)carbamate
CID 103340512
tert-butyl N-(1-methoxypropan-2-yl)-N-(prop-2-en-1-yl)carbamate
CID 165914212

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate (CID 163978850) is tert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate is COCCN(C/C=C/C#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is SWOOFPJQLSURJZ-AATRIKPKSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,3)17-11(15)14(9-10-16-4)8-6-5-7-13/h5-6H,8-10H2,1-4H3/b6-5+.
What are the key properties of tert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate?
tert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 240.30 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-cyanoprop-2-enyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 163978850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).