tert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate

C13H23NO3 — CID 71489495

IUPACtert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate
SMILESC=CCCN(C/C=C/CO)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-5-6-9-14(10-7-8-11-15)12(16)17-13(2,3)4/h5,7-8,15H,1,6,9-11H2,2-4H3/b8-7+
InChIKeyKAVUQNJZZQJJCV-BQYQJAHWSA-N
MW241.33 g/mol
LogP2.35
Rot. Bonds6

About tert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate

tert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate (PubChem CID 71489495) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate
PubChem CID71489495
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate
SMILESC=CCCN(C/C=C/CO)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO3/c1-5-6-9-14(10-7-8-11-15)12(16)17-13(2,3)4/h5,7-8,15H,1,6,9-11H2,2-4H3/b8-7+
InChIKeyKAVUQNJZZQJJCV-BQYQJAHWSA-N
XLogP2.35
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate?
The IUPAC name of tert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate (CID 71489495) is tert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate is C=CCCN(C/C=C/CO)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate?
The InChIKey is KAVUQNJZZQJJCV-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-6-9-14(10-7-8-11-15)12(16)17-13(2,3)4/h5,7-8,15H,1,6,9-11H2,2-4H3/b8-7+.
What are the key properties of tert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate?
tert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate has a molecular weight of 241.33 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-3-enyl-N-[(E)-4-hydroxybut-2-enyl]carbamate is sourced from PubChem (CID 71489495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).