butyl N-but-3-yn-2-ylcarbamate

C9H15NO2 — CID 90422356

IUPACbutyl N-but-3-yn-2-ylcarbamate
SMILESC#CC(C)NC(=O)OCCCC
InChIInChI=1S/C9H15NO2/c1-4-6-7-12-9(11)10-8(3)5-2/h2,8H,4,6-7H2,1,3H3,(H,10,11)
InChIKeyGNLNQBWHHZJRSB-UHFFFAOYSA-N
MW169.22 g/mol
LogP1.53
Rot. Bonds4

About butyl N-but-3-yn-2-ylcarbamate

butyl N-but-3-yn-2-ylcarbamate (PubChem CID 90422356) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is butyl N-but-3-yn-2-ylcarbamate.

Molecular Properties

Compound Namebutyl N-but-3-yn-2-ylcarbamate
PubChem CID90422356
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namebutyl N-but-3-yn-2-ylcarbamate
SMILESC#CC(C)NC(=O)OCCCC
InChIInChI=1S/C9H15NO2/c1-4-6-7-12-9(11)10-8(3)5-2/h2,8H,4,6-7H2,1,3H3,(H,10,11)
InChIKeyGNLNQBWHHZJRSB-UHFFFAOYSA-N
XLogP1.53
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
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 butyl N-but-3-yn-2-ylcarbamate?
The IUPAC name of butyl N-but-3-yn-2-ylcarbamate (CID 90422356) is butyl N-but-3-yn-2-ylcarbamate.
What is the SMILES notation for butyl N-but-3-yn-2-ylcarbamate?
The canonical SMILES for butyl N-but-3-yn-2-ylcarbamate is C#CC(C)NC(=O)OCCCC.
What is the InChIKey of butyl N-but-3-yn-2-ylcarbamate?
The InChIKey is GNLNQBWHHZJRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-6-7-12-9(11)10-8(3)5-2/h2,8H,4,6-7H2,1,3H3,(H,10,11).
What are the key properties of butyl N-but-3-yn-2-ylcarbamate?
butyl N-but-3-yn-2-ylcarbamate has a molecular weight of 169.22 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-but-3-yn-2-ylcarbamate is sourced from PubChem (CID 90422356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).