tert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate

C16H21NO2 — CID 12015627

IUPACtert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate
SMILESC=C/C=C/N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO2/c1-5-6-12-17(15(18)19-16(2,3)4)13-14-10-8-7-9-11-14/h5-12H,1,13H2,2-4H3/b12-6+
InChIKeyLSWHFAULAXCFNA-WUXMJOGZSA-N
MW259.35 g/mol
LogP4.12
Rot. Bonds4

About tert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate

tert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate (PubChem CID 12015627) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate
PubChem CID12015627
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nametert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate
SMILESC=C/C=C/N(Cc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO2/c1-5-6-12-17(15(18)19-16(2,3)4)13-14-10-8-7-9-11-14/h5-12H,1,13H2,2-4H3/b12-6+
InChIKeyLSWHFAULAXCFNA-WUXMJOGZSA-N
XLogP4.12
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate (CID 12015627) is tert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate is C=C/C=C/N(Cc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate?
The InChIKey is LSWHFAULAXCFNA-WUXMJOGZSA-N. The full InChI is InChI=1S/C16H21NO2/c1-5-6-12-17(15(18)19-16(2,3)4)13-14-10-8-7-9-11-14/h5-12H,1,13H2,2-4H3/b12-6+.
What are the key properties of tert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate?
tert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[(1E)-buta-1,3-dienyl]carbamate is sourced from PubChem (CID 12015627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).