tert-butyl N-but-3-enylcarbamate

C9H17NO2 — CID 11263760

IUPACtert-butyl N-but-3-enylcarbamate
SMILESC=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h5H,1,6-7H2,2-4H3,(H,10,11)
InChIKeyYWSXTMBDIBZHBB-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.09
Rot. Bonds3

About tert-butyl N-but-3-enylcarbamate

tert-butyl N-but-3-enylcarbamate (PubChem CID 11263760) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is tert-butyl N-but-3-enylcarbamate.

Molecular Properties

Compound Nametert-butyl N-but-3-enylcarbamate
PubChem CID11263760
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametert-butyl N-but-3-enylcarbamate
SMILESC=CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h5H,1,6-7H2,2-4H3,(H,10,11)
InChIKeyYWSXTMBDIBZHBB-UHFFFAOYSA-N
XLogP2.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-enylcarbamate?
The IUPAC name of tert-butyl N-but-3-enylcarbamate (CID 11263760) is tert-butyl N-but-3-enylcarbamate.
What is the SMILES notation for tert-butyl N-but-3-enylcarbamate?
The canonical SMILES for tert-butyl N-but-3-enylcarbamate is C=CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-but-3-enylcarbamate?
The InChIKey is YWSXTMBDIBZHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h5H,1,6-7H2,2-4H3,(H,10,11).
What are the key properties of tert-butyl N-but-3-enylcarbamate?
tert-butyl N-but-3-enylcarbamate has a molecular weight of 171.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-but-3-enylcarbamate is sourced from PubChem (CID 11263760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).