tert-butyl N-pent-1-en-3-yn-2-ylcarbamate

C10H15NO2 — CID 101065244

IUPACtert-butyl N-pent-1-en-3-yn-2-ylcarbamate
SMILESC=C(C#CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO2/c1-6-7-8(2)11-9(12)13-10(3,4)5/h2H2,1,3-5H3,(H,11,12)
InChIKeyLMDKFLQTCRBQJI-UHFFFAOYSA-N
MW181.23 g/mol
LogP2.05
Rot. Bonds1

About tert-butyl N-pent-1-en-3-yn-2-ylcarbamate

tert-butyl N-pent-1-en-3-yn-2-ylcarbamate (PubChem CID 101065244) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is tert-butyl N-pent-1-en-3-yn-2-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-pent-1-en-3-yn-2-ylcarbamate
PubChem CID101065244
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nametert-butyl N-pent-1-en-3-yn-2-ylcarbamate
SMILESC=C(C#CC)NC(=O)OC(C)(C)C
InChIInChI=1S/C10H15NO2/c1-6-7-8(2)11-9(12)13-10(3,4)5/h2H2,1,3-5H3,(H,11,12)
InChIKeyLMDKFLQTCRBQJI-UHFFFAOYSA-N
XLogP2.05
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-pent-1-en-3-yn-2-ylcarbamate?
The IUPAC name of tert-butyl N-pent-1-en-3-yn-2-ylcarbamate (CID 101065244) is tert-butyl N-pent-1-en-3-yn-2-ylcarbamate.
What is the SMILES notation for tert-butyl N-pent-1-en-3-yn-2-ylcarbamate?
The canonical SMILES for tert-butyl N-pent-1-en-3-yn-2-ylcarbamate is C=C(C#CC)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-pent-1-en-3-yn-2-ylcarbamate?
The InChIKey is LMDKFLQTCRBQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-6-7-8(2)11-9(12)13-10(3,4)5/h2H2,1,3-5H3,(H,11,12).
What are the key properties of tert-butyl N-pent-1-en-3-yn-2-ylcarbamate?
tert-butyl N-pent-1-en-3-yn-2-ylcarbamate has a molecular weight of 181.23 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-pent-1-en-3-yn-2-ylcarbamate is sourced from PubChem (CID 101065244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).