ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate

C13H24N2O4 — CID 60687916

IUPACethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(=O)NCC1CCCO1
InChIInChI=1S/C13H24N2O4/c1-2-18-13(17)6-3-7-14-10-12(16)15-9-11-5-4-8-19-11/h11,14H,2-10H2,1H3,(H,15,16)
InChIKeyARYSCHLBVRODMY-UHFFFAOYSA-N
MW272.34 g/mol
LogP0.21
Rot. Bonds9

About ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate

ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate (PubChem CID 60687916) has the molecular formula C13H24N2O4 and a molecular weight of 272.34 g/mol. Its IUPAC name is ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate
PubChem CID60687916
Molecular FormulaC13H24N2O4
Molecular Weight272.34 g/mol
Exact Mass272.17
IUPAC Nameethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(=O)NCC1CCCO1
InChIInChI=1S/C13H24N2O4/c1-2-18-13(17)6-3-7-14-10-12(16)15-9-11-5-4-8-19-11/h11,14H,2-10H2,1H3,(H,15,16)
InChIKeyARYSCHLBVRODMY-UHFFFAOYSA-N
XLogP0.21
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.34
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(butylamino)-N-(oxolan-2-ylmethyl)acetamide
CID 54815697
2-(hexadecylamino)-N-(oxolan-2-ylmethyl)acetamide
CID 54808872
ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111139440
2-(2-methoxyethylamino)-N-(oxolan-2-ylmethyl)acetamide;hydrochloride
CID 119670121
N-[[(2R)-oxolan-2-yl]methyl]-2-[[(2R)-oxolan-2-yl]methylamino]acetamide
CID 7437120
ethyl 5-(oxolan-2-yl)pentanoate
CID 121220970
2-(2-methoxyethylamino)-N-(oxan-2-ylmethyl)acetamide
CID 79281834
methyl 3-[[2-(oxolan-2-ylmethylamino)acetyl]amino]propanoate;hydrochloride
CID 119726630
ethyl 2-[cyclopropyl-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]acetate
CID 62027423
oxalic acid;N-(oxolan-2-ylmethyl)-2-(oxolan-2-ylmethylamino)acetamide
CID 175652932
ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate
CID 103872319
ethyl 4-[[2-(2-acetamidoethylamino)-2-oxoethyl]amino]butanoate
CID 60687680

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate (CID 60687916) is ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate is CCOC(=O)CCCNCC(=O)NCC1CCCO1.
What is the InChIKey of ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate?
The InChIKey is ARYSCHLBVRODMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4/c1-2-18-13(17)6-3-7-14-10-12(16)15-9-11-5-4-8-19-11/h11,14H,2-10H2,1H3,(H,15,16).
What are the key properties of ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate?
ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate has a molecular weight of 272.34 g/mol, XLogP of 0.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]amino]butanoate is sourced from PubChem (CID 60687916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).