tert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate

C17H25NO2 — CID 102537757

IUPACtert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate
SMILESCC(C)C(/C=C/c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO2/c1-13(2)15(18-16(19)20-17(3,4)5)12-11-14-9-7-6-8-10-14/h6-13,15H,1-5H3,(H,18,19)/b12-11+
InChIKeyQLEFDBHVJORYDZ-VAWYXSNFSA-N
MW275.39 g/mol
LogP4.25
Rot. Bonds4

About tert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate

tert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate (PubChem CID 102537757) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate
PubChem CID102537757
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nametert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate
SMILESCC(C)C(/C=C/c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25NO2/c1-13(2)15(18-16(19)20-17(3,4)5)12-11-14-9-7-6-8-10-14/h6-13,15H,1-5H3,(H,18,19)/b12-11+
InChIKeyQLEFDBHVJORYDZ-VAWYXSNFSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate (CID 102537757) is tert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate is CC(C)C(/C=C/c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate?
The InChIKey is QLEFDBHVJORYDZ-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13(2)15(18-16(19)20-17(3,4)5)12-11-14-9-7-6-8-10-14/h6-13,15H,1-5H3,(H,18,19)/b12-11+.
What are the key properties of tert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate?
tert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate has a molecular weight of 275.39 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-methyl-1-phenylpent-1-en-3-yl]carbamate is sourced from PubChem (CID 102537757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).