tert-butyl N-penta-2,4-diynylcarbamate

C10H13NO2 — CID 139048593

IUPACtert-butyl N-penta-2,4-diynylcarbamate
SMILESC#CC#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H13NO2/c1-5-6-7-8-11-9(12)13-10(2,3)4/h1H,8H2,2-4H3,(H,11,12)
InChIKeyZZRYFJCUZRZPAT-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.15
Rot. Bonds1

About tert-butyl N-penta-2,4-diynylcarbamate

tert-butyl N-penta-2,4-diynylcarbamate (PubChem CID 139048593) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is tert-butyl N-penta-2,4-diynylcarbamate.

Molecular Properties

Compound Nametert-butyl N-penta-2,4-diynylcarbamate
PubChem CID139048593
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Nametert-butyl N-penta-2,4-diynylcarbamate
SMILESC#CC#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H13NO2/c1-5-6-7-8-11-9(12)13-10(2,3)4/h1H,8H2,2-4H3,(H,11,12)
InChIKeyZZRYFJCUZRZPAT-UHFFFAOYSA-N
XLogP1.15
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-penta-2,4-diynylcarbamate?
The IUPAC name of tert-butyl N-penta-2,4-diynylcarbamate (CID 139048593) is tert-butyl N-penta-2,4-diynylcarbamate.
What is the SMILES notation for tert-butyl N-penta-2,4-diynylcarbamate?
The canonical SMILES for tert-butyl N-penta-2,4-diynylcarbamate is C#CC#CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-penta-2,4-diynylcarbamate?
The InChIKey is ZZRYFJCUZRZPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-5-6-7-8-11-9(12)13-10(2,3)4/h1H,8H2,2-4H3,(H,11,12).
What are the key properties of tert-butyl N-penta-2,4-diynylcarbamate?
tert-butyl N-penta-2,4-diynylcarbamate has a molecular weight of 179.22 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-penta-2,4-diynylcarbamate is sourced from PubChem (CID 139048593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).