ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate

C8H11NO4 — CID 56630306

IUPACethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate
SMILES[H]/N=C1\C(=O)O[C@@H](C)C1C(=O)OCC
InChIInChI=1S/C8H11NO4/c1-3-12-7(10)5-4(2)13-8(11)6(5)9/h4-5,9H,3H2,1-2H3/b9-6-/t4-,5?/m0/s1
InChIKeyMMISWAMIVMUHQH-ZHPIBCMWSA-N
MW185.18 g/mol
LogP0.13
Rot. Bonds2

About ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate

ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate (PubChem CID 56630306) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate
PubChem CID56630306
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Nameethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate
SMILES[H]/N=C1\C(=O)O[C@@H](C)C1C(=O)OCC
InChIInChI=1S/C8H11NO4/c1-3-12-7(10)5-4(2)13-8(11)6(5)9/h4-5,9H,3H2,1-2H3/b9-6-/t4-,5?/m0/s1
InChIKeyMMISWAMIVMUHQH-ZHPIBCMWSA-N
XLogP0.13
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-methyl-4-oxooxolane-3-carboxylate
CID 71628111
diethyl (2S,3R,5S,6S)-2,6-dimethyl-4-oxopiperidine-3,5-dicarboxylate
CID 124603795
ethyl (4S)-4-methyl-3-oxooxetane-2-carboxylate
CID 155820495
ethyl (4R)-4-methyl-3-oxooxetane-2-carboxylate
CID 154577176
ethyl (4S,5R)-5-methyl-2-oxo-1,3-oxazolidine-4-carboxylate
CID 131104163
ethyl (2R,3R)-2-methyl-5-oxooxolane-3-carboxylate
CID 101339914
ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate
CID 22851703
ethyl 4,4-dimethyl-3-oxooxolane-2-carboxylate
CID 66867779
ethyl 6-hydroxy-5-methoxy-2-methyl-2,3-dihydro-1-benzofuran-3-carboxylate
CID 123874782
ethyl 3-methyl-5-oxo-2H-furan-2-carboxylate
CID 10986688
cis-ethyl (1S,2R)-2-methyl-5-oxocyclopentane-1-carboxylate
CID 15253094
ethyl (2R)-4-oxooxetane-2-carboxylate
CID 45090036

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate (CID 56630306) is ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate is [H]/N=C1\C(=O)O[C@@H](C)C1C(=O)OCC.
What is the InChIKey of ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate?
The InChIKey is MMISWAMIVMUHQH-ZHPIBCMWSA-N. The full InChI is InChI=1S/C8H11NO4/c1-3-12-7(10)5-4(2)13-8(11)6(5)9/h4-5,9H,3H2,1-2H3/b9-6-/t4-,5?/m0/s1.
What are the key properties of ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate?
ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate has a molecular weight of 185.18 g/mol, XLogP of 0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-imino-2-methyl-5-oxooxolane-3-carboxylate is sourced from PubChem (CID 56630306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).