tert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate

C13H23NO4 — CID 118230397

IUPACtert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate
SMILESC=CC(O)CN(CC(O)C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-10(15)8-14(9-11(16)7-2)12(17)18-13(3,4)5/h6-7,10-11,15-16H,1-2,8-9H2,3-5H3
InChIKeyXLEYDJOSWMQVDO-UHFFFAOYSA-N
MW257.33 g/mol
LogP1.32
Rot. Bonds6

About tert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate

tert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate (PubChem CID 118230397) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate.

Molecular Properties

Compound Nametert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate
PubChem CID118230397
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate
SMILESC=CC(O)CN(CC(O)C=C)C(=O)OC(C)(C)C
InChIInChI=1S/C13H23NO4/c1-6-10(15)8-14(9-11(16)7-2)12(17)18-13(3,4)5/h6-7,10-11,15-16H,1-2,8-9H2,3-5H3
InChIKeyXLEYDJOSWMQVDO-UHFFFAOYSA-N
XLogP1.32
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate?
The IUPAC name of tert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate (CID 118230397) is tert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate.
What is the SMILES notation for tert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate?
The canonical SMILES for tert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate is C=CC(O)CN(CC(O)C=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate?
The InChIKey is XLEYDJOSWMQVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-10(15)8-14(9-11(16)7-2)12(17)18-13(3,4)5/h6-7,10-11,15-16H,1-2,8-9H2,3-5H3.
What are the key properties of tert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate?
tert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate has a molecular weight of 257.33 g/mol, XLogP of 1.32, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis(2-hydroxybut-3-enyl)carbamate is sourced from PubChem (CID 118230397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).