ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate

C11H18N2O3 — CID 103528288

IUPACethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate
SMILESC#CC(CCC)NC(=O)NCC(=O)OCC
InChIInChI=1S/C11H18N2O3/c1-4-7-9(5-2)13-11(15)12-8-10(14)16-6-3/h2,9H,4,6-8H2,1,3H3,(H2,12,13,15)
InChIKeyUWAVVAYIHZDURC-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.65
Rot. Bonds6

About ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate

ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate (PubChem CID 103528288) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate
PubChem CID103528288
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate
SMILESC#CC(CCC)NC(=O)NCC(=O)OCC
InChIInChI=1S/C11H18N2O3/c1-4-7-9(5-2)13-11(15)12-8-10(14)16-6-3/h2,9H,4,6-8H2,1,3H3,(H2,12,13,15)
InChIKeyUWAVVAYIHZDURC-UHFFFAOYSA-N
XLogP0.65
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.65
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

(2S)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]pentanoic acid
CID 107566284
(2S)-3-(hex-1-yn-3-ylcarbamoylamino)-2-hydroxypropanoic acid
CID 106232614
ethyl 2-(1-dimethoxyphosphorylbutylcarbamoylamino)acetate
CID 174312194
(2S)-2-(hex-1-yn-3-ylcarbamoylamino)pentanoic acid
CID 106232541
ethyl 2-(2-methylpentan-3-ylcarbamoylamino)acetate
CID 61471057
ethyl 2-[2-(hex-1-yn-3-ylamino)ethoxy]acetate
CID 106231895
ethyl 2-[[(2S)-2-aminopentanoyl]amino]acetate
CID 107568770
ethyl 2-[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]acetate
CID 106346911
(2R)-2-[(2-ethoxy-2-oxoethyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 113353179
2-chloro-N-(hex-1-yn-3-ylcarbamoyl)acetamide
CID 106232693
ethyl 2-(3-ethylpentan-3-ylcarbamoylamino)acetate
CID 65043048
2-(hex-1-yn-3-ylamino)-2-oxoacetic acid
CID 106232888

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate?
The IUPAC name of ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate (CID 103528288) is ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate.
What is the SMILES notation for ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate?
The canonical SMILES for ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate is C#CC(CCC)NC(=O)NCC(=O)OCC.
What is the InChIKey of ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate?
The InChIKey is UWAVVAYIHZDURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-4-7-9(5-2)13-11(15)12-8-10(14)16-6-3/h2,9H,4,6-8H2,1,3H3,(H2,12,13,15).
What are the key properties of ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate?
ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate has a molecular weight of 226.28 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(hex-1-yn-3-ylcarbamoylamino)acetate is sourced from PubChem (CID 103528288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).