ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate

C11H19NO4 — CID 103872319

IUPACethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)[C@@H]1CCCO1
InChIInChI=1S/C11H19NO4/c1-2-15-10(13)6-3-7-12-11(14)9-5-4-8-16-9/h9H,2-8H2,1H3,(H,12,14)/t9-/m0/s1
InChIKeyWGGIJXSWHDINJI-VIFPVBQESA-N
MW229.28 g/mol
LogP0.62
Rot. Bonds6

About ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate

ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate (PubChem CID 103872319) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate
PubChem CID103872319
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nameethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate
SMILESCCOC(=O)CCCNC(=O)[C@@H]1CCCO1
InChIInChI=1S/C11H19NO4/c1-2-15-10(13)6-3-7-12-11(14)9-5-4-8-16-9/h9H,2-8H2,1H3,(H,12,14)/t9-/m0/s1
InChIKeyWGGIJXSWHDINJI-VIFPVBQESA-N
XLogP0.62
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(oxane-2-carbonylamino)propanoate
CID 62213374
methyl 6-(oxolane-2-carbonylamino)hexanoate
CID 43404498
(2R)-N-pentyloxolane-2-carboxamide
CID 146504537
ethyl 3-oxo-3-[(2S)-oxolan-2-yl]propanoate
CID 40787289
6-[[(2S)-oxolane-2-carbonyl]amino]hexanoic acid
CID 30112632
N-(4-bromobutyl)oxane-2-carboxamide
CID 106845688
N-(2-methoxyethyl)oxolane-2-carboxamide
CID 4190232
(2S)-N-[3-(4-aminocyclohexyl)oxypropyl]oxolane-2-carboxamide
CID 98574633
ethyl 4-[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]butanoate;hydroiodide
CID 111139440
(2S)-N-ethoxyoxolane-2-carboxamide
CID 103872070
ethyl 4-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
CID 119290932
ethyl 4-[[(2S)-piperidine-2-carbonyl]amino]butanoate
CID 103809125

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate (CID 103872319) is ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate is CCOC(=O)CCCNC(=O)[C@@H]1CCCO1.
What is the InChIKey of ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate?
The InChIKey is WGGIJXSWHDINJI-VIFPVBQESA-N. The full InChI is InChI=1S/C11H19NO4/c1-2-15-10(13)6-3-7-12-11(14)9-5-4-8-16-9/h9H,2-8H2,1H3,(H,12,14)/t9-/m0/s1.
What are the key properties of ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate?
ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate has a molecular weight of 229.28 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(2S)-oxolane-2-carbonyl]amino]butanoate is sourced from PubChem (CID 103872319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).