2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide

C13H21NO3 — CID 176885480

IUPAC2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@@H](CO)NC(=O)COC1C#CCCCCC1
InChIInChI=1S/C13H21NO3/c1-11(9-15)14-13(16)10-17-12-7-5-3-2-4-6-8-12/h11-12,15H,2-5,7,9-10H2,1H3,(H,14,16)/t11-,12?/m0/s1
InChIKeyQBLNAQPNDDQUSY-PXYINDEMSA-N
MW239.31 g/mol
LogP0.84
Rot. Bonds5

About 2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide

2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide (PubChem CID 176885480) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound Name2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide
PubChem CID176885480
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide
SMILESC[C@@H](CO)NC(=O)COC1C#CCCCCC1
InChIInChI=1S/C13H21NO3/c1-11(9-15)14-13(16)10-17-12-7-5-3-2-4-6-8-12/h11-12,15H,2-5,7,9-10H2,1H3,(H,14,16)/t11-,12?/m0/s1
InChIKeyQBLNAQPNDDQUSY-PXYINDEMSA-N
XLogP0.84
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]-3-hydroxypropanoic acid
CID 175195212
2-[[2-[[2-[[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]acetyl]amino]acetyl]amino]acetyl]amino]acetic acid
CID 168986531
N-[2-(3-amino-2-methylpropoxy)ethyl]-2-cyclooct-2-yn-1-yloxyacetamide
CID 174360325
2-cyclooct-2-yn-1-yloxy-N-[2-(5-methyl-4-oxohexoxy)ethyl]acetamide
CID 134575386
2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethylphosphonic acid
CID 130277556
2-cyclooct-2-yn-1-yloxy-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]acetamide
CID 118121596
6-(5-cyclooct-2-yn-1-yloxy-4-oxopentoxy)-2-methylhexan-3-one
CID 157370174
2-cyclooct-2-yn-1-yloxy-N-[[2-methyl-2-(methylamino)propoxy]methyl]acetamide
CID 171442685
1-cyclooct-2-yn-1-yloxy-3,3-dimethylhexan-2-one
CID 139307723
2-cyclooct-2-yn-1-yloxy-N-[(2E)-2-ethenylpenta-2,4-dienyl]acetamide
CID 167338766
3-cyclohexyl-N-(1-hydroxypropan-2-yl)propanamide
CID 43418810
4-[2-[2-[2-[2-[(2-cyclooct-2-yn-1-yloxyacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]butanamide
CID 175802436

Frequently Asked Questions

What is the IUPAC name of 2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of 2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide (CID 176885480) is 2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for 2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for 2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide is C[C@@H](CO)NC(=O)COC1C#CCCCCC1.
What is the InChIKey of 2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
The InChIKey is QBLNAQPNDDQUSY-PXYINDEMSA-N. The full InChI is InChI=1S/C13H21NO3/c1-11(9-15)14-13(16)10-17-12-7-5-3-2-4-6-8-12/h11-12,15H,2-5,7,9-10H2,1H3,(H,14,16)/t11-,12?/m0/s1.
What are the key properties of 2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide?
2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide has a molecular weight of 239.31 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooct-2-yn-1-yloxy-N-[(2S)-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 176885480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).