2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid

C15H21N3O4 — CID 166757118

IUPAC2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid
SMILESC#CC(CNC(=O)O)n1ccnc1C(C)OC1CCCCO1
InChIInChI=1S/C15H21N3O4/c1-3-12(10-17-15(19)20)18-8-7-16-14(18)11(2)22-13-6-4-5-9-21-13/h1,7-8,11-13,17H,4-6,9-10H2,2H3,(H,19,20)
InChIKeySCOQPQYXJZYDGJ-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.93
Rot. Bonds6

About 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid

2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid (PubChem CID 166757118) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid.

Molecular Properties

Compound Name2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid
PubChem CID166757118
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Name2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid
SMILESC#CC(CNC(=O)O)n1ccnc1C(C)OC1CCCCO1
InChIInChI=1S/C15H21N3O4/c1-3-12(10-17-15(19)20)18-8-7-16-14(18)11(2)22-13-6-4-5-9-21-13/h1,7-8,11-13,17H,4-6,9-10H2,2H3,(H,19,20)
InChIKeySCOQPQYXJZYDGJ-UHFFFAOYSA-N
XLogP1.93
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid?
The IUPAC name of 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid (CID 166757118) is 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid.
What is the SMILES notation for 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid?
The canonical SMILES for 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid is C#CC(CNC(=O)O)n1ccnc1C(C)OC1CCCCO1.
What is the InChIKey of 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid?
The InChIKey is SCOQPQYXJZYDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-3-12(10-17-15(19)20)18-8-7-16-14(18)11(2)22-13-6-4-5-9-21-13/h1,7-8,11-13,17H,4-6,9-10H2,2H3,(H,19,20).
What are the key properties of 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid?
2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid has a molecular weight of 307.35 g/mol, XLogP of 1.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(oxan-2-yloxy)ethyl]imidazol-1-yl]but-3-ynylcarbamic acid is sourced from PubChem (CID 166757118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).