tert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate

C18H25NO2 — CID 72961447

IUPACtert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate
SMILESC=CCC(c1ccccc1)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO2/c1-6-11-16(15-12-9-8-10-13-15)19(14-7-2)17(20)21-18(3,4)5/h6-10,12-13,16H,1-2,11,14H2,3-5H3
InChIKeyRIERFTZZKSCVRM-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.73
Rot. Bonds6

About tert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate

tert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate (PubChem CID 72961447) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate
PubChem CID72961447
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nametert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate
SMILESC=CCC(c1ccccc1)N(CC=C)C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO2/c1-6-11-16(15-12-9-8-10-13-15)19(14-7-2)17(20)21-18(3,4)5/h6-10,12-13,16H,1-2,11,14H2,3-5H3
InChIKeyRIERFTZZKSCVRM-UHFFFAOYSA-N
XLogP4.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate?
The IUPAC name of tert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate (CID 72961447) is tert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate.
What is the SMILES notation for tert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate?
The canonical SMILES for tert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate is C=CCC(c1ccccc1)N(CC=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate?
The InChIKey is RIERFTZZKSCVRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-6-11-16(15-12-9-8-10-13-15)19(14-7-2)17(20)21-18(3,4)5/h6-10,12-13,16H,1-2,11,14H2,3-5H3.
What are the key properties of tert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate?
tert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate has a molecular weight of 287.40 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-phenylbut-3-enyl)-N-prop-2-enylcarbamate is sourced from PubChem (CID 72961447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).