ethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate

C10H19NO4 — CID 139248502

IUPACethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate
SMILESCCC[C@H]1N[C@@H]1[C@@H](O)[C@H](O)C(=O)OCC
InChIInChI=1S/C10H19NO4/c1-3-5-6-7(11-6)8(12)9(13)10(14)15-4-2/h6-9,11-13H,3-5H2,1-2H3/t6-,7+,8-,9+/m1/s1
InChIKeyMUDRJFFNTZBHOB-XAVMHZPKSA-N
MW217.26 g/mol
LogP-0.59
Rot. Bonds6

About ethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate

ethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate (PubChem CID 139248502) has the molecular formula C10H19NO4 and a molecular weight of 217.26 g/mol. Its IUPAC name is ethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate
PubChem CID139248502
Molecular FormulaC10H19NO4
Molecular Weight217.26 g/mol
Exact Mass217.13
IUPAC Nameethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate
SMILESCCC[C@H]1N[C@@H]1[C@@H](O)[C@H](O)C(=O)OCC
InChIInChI=1S/C10H19NO4/c1-3-5-6-7(11-6)8(12)9(13)10(14)15-4-2/h6-9,11-13H,3-5H2,1-2H3/t6-,7+,8-,9+/m1/s1
InChIKeyMUDRJFFNTZBHOB-XAVMHZPKSA-N
XLogP-0.59
TPSA88.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.26
LogP ≤ 5-0.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

diethyl (2S,3S)-2-hydroxy-3-methylbutanedioate
CID 2192559
diethyl (2S,3R)-2-hydroxy-3-methylbutanedioate
CID 2192560
tetraethyl pentane-1,2,4,5-tetracarboxylate
CID 12576810
methyl (2R,3S)-3-propylaziridine-2-carboxylate
CID 15249125
ethyl 3-bromo-2-hydroxypentanoate
CID 11096261
ethyl (2S,3S)-2-hydroxy-3-methyl-4-oxopentanoate
CID 124636599
ethyl (2S,3S)-4-amino-3-chloro-2-hydroxy-4-oxobutanoate
CID 101037342
tetraethyl (1,3-13C2)propane-1,1,3,3-tetracarboxylate
CID 76973343
diethyl (2S,3R)-2-hydroxy-3-tetracosylbutanedioate
CID 57333842
ethane;ethyl 3-amino-2-hydroxyhexanoate
CID 143089421
ethyl (2R,3S)-3-ethyl-2-hydroxy-4-oxopentanoate
CID 171755854
ethyl 2-bromo-2-hydroxyacetate
CID 57173380

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate?
The IUPAC name of ethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate (CID 139248502) is ethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate.
What is the SMILES notation for ethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate?
The canonical SMILES for ethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate is CCC[C@H]1N[C@@H]1[C@@H](O)[C@H](O)C(=O)OCC.
What is the InChIKey of ethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate?
The InChIKey is MUDRJFFNTZBHOB-XAVMHZPKSA-N. The full InChI is InChI=1S/C10H19NO4/c1-3-5-6-7(11-6)8(12)9(13)10(14)15-4-2/h6-9,11-13H,3-5H2,1-2H3/t6-,7+,8-,9+/m1/s1.
What are the key properties of ethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate?
ethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate has a molecular weight of 217.26 g/mol, XLogP of -0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2,3-dihydroxy-3-[(2S,3R)-3-propylaziridin-2-yl]propanoate is sourced from PubChem (CID 139248502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).