2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid

C10H15NO6 — CID 101061398

IUPAC2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid
SMILESCCOC(=O)[C@H]1[C@H](C(=O)OCC)N1CC(=O)O
InChIInChI=1S/C10H15NO6/c1-3-16-9(14)7-8(10(15)17-4-2)11(7)5-6(12)13/h7-8H,3-5H2,1-2H3,(H,12,13)/t7-,8-/m1/s1
InChIKeyWGLAGZZHGAFINE-HTQZYQBOSA-N
MW245.23 g/mol
LogP-0.75
Rot. Bonds6

About 2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid

2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid (PubChem CID 101061398) has the molecular formula C10H15NO6 and a molecular weight of 245.23 g/mol. Its IUPAC name is 2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid
PubChem CID101061398
Molecular FormulaC10H15NO6
Molecular Weight245.23 g/mol
Exact Mass245.09
IUPAC Name2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid
SMILESCCOC(=O)[C@H]1[C@H](C(=O)OCC)N1CC(=O)O
InChIInChI=1S/C10H15NO6/c1-3-16-9(14)7-8(10(15)17-4-2)11(7)5-6(12)13/h7-8H,3-5H2,1-2H3,(H,12,13)/t7-,8-/m1/s1
InChIKeyWGLAGZZHGAFINE-HTQZYQBOSA-N
XLogP-0.75
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.23
LogP ≤ 5-0.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid?
The IUPAC name of 2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid (CID 101061398) is 2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid?
The canonical SMILES for 2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid is CCOC(=O)[C@H]1[C@H](C(=O)OCC)N1CC(=O)O.
What is the InChIKey of 2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid?
The InChIKey is WGLAGZZHGAFINE-HTQZYQBOSA-N. The full InChI is InChI=1S/C10H15NO6/c1-3-16-9(14)7-8(10(15)17-4-2)11(7)5-6(12)13/h7-8H,3-5H2,1-2H3,(H,12,13)/t7-,8-/m1/s1.
What are the key properties of 2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid?
2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid has a molecular weight of 245.23 g/mol, XLogP of -0.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3R)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]acetic acid is sourced from PubChem (CID 101061398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).