tert-butyl N-butylcarbamate

C9H19NO2 — CID 4271883

IUPACtert-butyl N-butylcarbamate
SMILESCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h5-7H2,1-4H3,(H,10,11)
InChIKeyMXSNQMUVXLVDHI-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.31
Rot. Bonds3

About tert-butyl N-butylcarbamate

tert-butyl N-butylcarbamate (PubChem CID 4271883) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is tert-butyl N-butylcarbamate.

Molecular Properties

Compound Nametert-butyl N-butylcarbamate
PubChem CID4271883
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Nametert-butyl N-butylcarbamate
SMILESCCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H19NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h5-7H2,1-4H3,(H,10,11)
InChIKeyMXSNQMUVXLVDHI-UHFFFAOYSA-N
XLogP2.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-butylcarbamate?
The IUPAC name of tert-butyl N-butylcarbamate (CID 4271883) is tert-butyl N-butylcarbamate.
What is the SMILES notation for tert-butyl N-butylcarbamate?
The canonical SMILES for tert-butyl N-butylcarbamate is CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-butylcarbamate?
The InChIKey is MXSNQMUVXLVDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h5-7H2,1-4H3,(H,10,11).
What are the key properties of tert-butyl N-butylcarbamate?
tert-butyl N-butylcarbamate has a molecular weight of 173.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-butylcarbamate is sourced from PubChem (CID 4271883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).