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

C9H15NO2 — CID 19371457

IUPACtert-butyl N-[(1E)-buta-1,3-dienyl]carbamate
SMILESC=C/C=C/NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h5-7H,1H2,2-4H3,(H,10,11)/b7-6+
InChIKeyDKBQOIAVVRJJJL-VOTSOKGWSA-N
MW169.22 g/mol
LogP2.21
Rot. Bonds2

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

tert-butyl N-[(1E)-buta-1,3-dienyl]carbamate (PubChem CID 19371457) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is tert-butyl N-[(1E)-buta-1,3-dienyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E)-buta-1,3-dienyl]carbamate
PubChem CID19371457
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nametert-butyl N-[(1E)-buta-1,3-dienyl]carbamate
SMILESC=C/C=C/NC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h5-7H,1H2,2-4H3,(H,10,11)/b7-6+
InChIKeyDKBQOIAVVRJJJL-VOTSOKGWSA-N
XLogP2.21
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 52.21
H-Bond Donors ≤ 51
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-[(1E)-buta-1,3-dienyl]carbamate?
The IUPAC name of tert-butyl N-[(1E)-buta-1,3-dienyl]carbamate (CID 19371457) is tert-butyl N-[(1E)-buta-1,3-dienyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1E)-buta-1,3-dienyl]carbamate?
The canonical SMILES for tert-butyl N-[(1E)-buta-1,3-dienyl]carbamate is C=C/C=C/NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1E)-buta-1,3-dienyl]carbamate?
The InChIKey is DKBQOIAVVRJJJL-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h5-7H,1H2,2-4H3,(H,10,11)/b7-6+.
What are the key properties of tert-butyl N-[(1E)-buta-1,3-dienyl]carbamate?
tert-butyl N-[(1E)-buta-1,3-dienyl]carbamate has a molecular weight of 169.22 g/mol, XLogP of 2.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E)-buta-1,3-dienyl]carbamate is sourced from PubChem (CID 19371457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).