tert-butyl N-but-3-ynylcarbamate

C9H15NO2 — CID 10725815

IUPACtert-butyl N-but-3-ynylcarbamate
SMILESC#CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h1H,6-7H2,2-4H3,(H,10,11)
InChIKeyBWNQTGRBVMERHU-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.53
Rot. Bonds2

About tert-butyl N-but-3-ynylcarbamate

tert-butyl N-but-3-ynylcarbamate (PubChem CID 10725815) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is tert-butyl N-but-3-ynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-but-3-ynylcarbamate
PubChem CID10725815
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Nametert-butyl N-but-3-ynylcarbamate
SMILESC#CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C9H15NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h1H,6-7H2,2-4H3,(H,10,11)
InChIKeyBWNQTGRBVMERHU-UHFFFAOYSA-N
XLogP1.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-but-3-ynylcarbamate?
The IUPAC name of tert-butyl N-but-3-ynylcarbamate (CID 10725815) is tert-butyl N-but-3-ynylcarbamate.
What is the SMILES notation for tert-butyl N-but-3-ynylcarbamate?
The canonical SMILES for tert-butyl N-but-3-ynylcarbamate is C#CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-but-3-ynylcarbamate?
The InChIKey is BWNQTGRBVMERHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-5-6-7-10-8(11)12-9(2,3)4/h1H,6-7H2,2-4H3,(H,10,11).
What are the key properties of tert-butyl N-but-3-ynylcarbamate?
tert-butyl N-but-3-ynylcarbamate has a molecular weight of 169.22 g/mol, XLogP of 1.53, 2 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-ynylcarbamate is sourced from PubChem (CID 10725815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).