ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate

C8H13NO4 — CID 22851703

IUPACethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](N)C(=O)O[C@@H]1C
InChIInChI=1S/C8H13NO4/c1-3-12-7(10)5-4(2)13-8(11)6(5)9/h4-6H,3,9H2,1-2H3/t4-,5-,6+/m1/s1
InChIKeyLEDWRQHOISDDKN-PBXRRBTRSA-N
MW187.19 g/mol
LogP-0.56
Rot. Bonds2

About ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate

ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate (PubChem CID 22851703) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate
PubChem CID22851703
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Nameethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](N)C(=O)O[C@@H]1C
InChIInChI=1S/C8H13NO4/c1-3-12-7(10)5-4(2)13-8(11)6(5)9/h4-6H,3,9H2,1-2H3/t4-,5-,6+/m1/s1
InChIKeyLEDWRQHOISDDKN-PBXRRBTRSA-N
XLogP-0.56
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate (CID 22851703) is ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate is CCOC(=O)[C@H]1[C@H](N)C(=O)O[C@@H]1C.
What is the InChIKey of ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate?
The InChIKey is LEDWRQHOISDDKN-PBXRRBTRSA-N. The full InChI is InChI=1S/C8H13NO4/c1-3-12-7(10)5-4(2)13-8(11)6(5)9/h4-6H,3,9H2,1-2H3/t4-,5-,6+/m1/s1.
What are the key properties of ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate?
ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate has a molecular weight of 187.19 g/mol, XLogP of -0.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S,4S)-4-amino-2-methyl-5-oxooxolane-3-carboxylate is sourced from PubChem (CID 22851703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).