1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid

C14H22N2O3 — CID 81167653

IUPAC1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
SMILESC#CC(CC)(CC)NC(=O)CNC1(C(=O)O)CCC1
InChIInChI=1S/C14H22N2O3/c1-4-13(5-2,6-3)16-11(17)10-15-14(12(18)19)8-7-9-14/h1,15H,5-10H2,2-3H3,(H,16,17)(H,18,19)
InChIKeySVOBILMCFINUEB-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.89
Rot. Bonds7

About 1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid

1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 81167653) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
PubChem CID81167653
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid
SMILESC#CC(CC)(CC)NC(=O)CNC1(C(=O)O)CCC1
InChIInChI=1S/C14H22N2O3/c1-4-13(5-2,6-3)16-11(17)10-15-14(12(18)19)8-7-9-14/h1,15H,5-10H2,2-3H3,(H,16,17)(H,18,19)
InChIKeySVOBILMCFINUEB-UHFFFAOYSA-N
XLogP0.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 50.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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 1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid (CID 81167653) is 1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is C#CC(CC)(CC)NC(=O)CNC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is SVOBILMCFINUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-13(5-2,6-3)16-11(17)10-15-14(12(18)19)8-7-9-14/h1,15H,5-10H2,2-3H3,(H,16,17)(H,18,19).
What are the key properties of 1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid?
1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 266.34 g/mol, XLogP of 0.89, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(3-ethylpent-1-yn-3-ylamino)-2-oxoethyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81167653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).