tert-butyl N-butan-2-ylidenecarbamate

C9H17NO2 — CID 123954280

IUPACtert-butyl N-butan-2-ylidenecarbamate
SMILESCCC(C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-6-7(2)10-8(11)12-9(3,4)5/h6H2,1-5H3
InChIKeyVWQZUQYVHLGJLY-UHFFFAOYSA-N
MW171.24 g/mol
LogP2.79
Rot. Bonds1

About tert-butyl N-butan-2-ylidenecarbamate

tert-butyl N-butan-2-ylidenecarbamate (PubChem CID 123954280) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is tert-butyl N-butan-2-ylidenecarbamate.

Molecular Properties

Compound Nametert-butyl N-butan-2-ylidenecarbamate
PubChem CID123954280
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Nametert-butyl N-butan-2-ylidenecarbamate
SMILESCCC(C)=NC(=O)OC(C)(C)C
InChIInChI=1S/C9H17NO2/c1-6-7(2)10-8(11)12-9(3,4)5/h6H2,1-5H3
InChIKeyVWQZUQYVHLGJLY-UHFFFAOYSA-N
XLogP2.79
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butan-2-ylidenecarbamate?
The IUPAC name of tert-butyl N-butan-2-ylidenecarbamate (CID 123954280) is tert-butyl N-butan-2-ylidenecarbamate.
What is the SMILES notation for tert-butyl N-butan-2-ylidenecarbamate?
The canonical SMILES for tert-butyl N-butan-2-ylidenecarbamate is CCC(C)=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-butan-2-ylidenecarbamate?
The InChIKey is VWQZUQYVHLGJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-6-7(2)10-8(11)12-9(3,4)5/h6H2,1-5H3.
What are the key properties of tert-butyl N-butan-2-ylidenecarbamate?
tert-butyl N-butan-2-ylidenecarbamate has a molecular weight of 171.24 g/mol, XLogP of 2.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butan-2-ylidenecarbamate is sourced from PubChem (CID 123954280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).