ethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate

C12H19NO5 — CID 110192642

IUPACethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate
SMILESCCOC(=O)C(NC(=O)[C@H]1CCC(=O)O1)C(C)C
InChIInChI=1S/C12H19NO5/c1-4-17-12(16)10(7(2)3)13-11(15)8-5-6-9(14)18-8/h7-8,10H,4-6H2,1-3H3,(H,13,15)/t8-,10?/m1/s1
InChIKeyLFNKELITDWVOIM-HNHGDDPOSA-N
MW257.29 g/mol
LogP0.40
Rot. Bonds5

About ethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate

ethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate (PubChem CID 110192642) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate
PubChem CID110192642
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Nameethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate
SMILESCCOC(=O)C(NC(=O)[C@H]1CCC(=O)O1)C(C)C
InChIInChI=1S/C12H19NO5/c1-4-17-12(16)10(7(2)3)13-11(15)8-5-6-9(14)18-8/h7-8,10H,4-6H2,1-3H3,(H,13,15)/t8-,10?/m1/s1
InChIKeyLFNKELITDWVOIM-HNHGDDPOSA-N
XLogP0.40
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-iodoethyl]-5-oxooxolane-2-carboxamide
CID 153078842
N-nonan-4-yl-5-oxooxolane-2-carboxamide
CID 139517346
N-(1-cyanoethyl)-5-oxooxolane-2-carboxamide
CID 131155881
2-methyl-1-(oxiran-2-yl)propan-1-one;5-oxo-N-propan-2-yloxolane-2-carboxamide
CID 157398181
ethyl 2-methyl-3-(5-oxooxolan-2-yl)propanoate
CID 21037703
methyl 5-oxooxolane-2-carboxylate
CID 558879
(5S)-5-(3-methylbutanoyl)oxolan-2-one
CID 157301078
methyl 3-methyl-2-(oxolane-2-carbonylamino)butanoate
CID 19010953
(5S)-5-undecanoyloxolan-2-one
CID 10800956
5-oxo-N-(4-oxocyclohexyl)oxolane-2-carboxamide
CID 77230935
ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate
CID 170194218
ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate
CID 91709592

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate?
The IUPAC name of ethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate (CID 110192642) is ethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate is CCOC(=O)C(NC(=O)[C@H]1CCC(=O)O1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate?
The InChIKey is LFNKELITDWVOIM-HNHGDDPOSA-N. The full InChI is InChI=1S/C12H19NO5/c1-4-17-12(16)10(7(2)3)13-11(15)8-5-6-9(14)18-8/h7-8,10H,4-6H2,1-3H3,(H,13,15)/t8-,10?/m1/s1.
What are the key properties of ethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate?
ethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate has a molecular weight of 257.29 g/mol, XLogP of 0.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[[(2R)-5-oxooxolane-2-carbonyl]amino]butanoate is sourced from PubChem (CID 110192642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).