1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate

C8H12N2O6 — CID 99054207

IUPAC1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate
SMILESN[C@@H]1CO[C@H]1OC(=O)C(=O)O[C@@H]1OC[C@@H]1N
InChIInChI=1S/C8H12N2O6/c9-3-1-13-7(3)15-5(11)6(12)16-8-4(10)2-14-8/h3-4,7-8H,1-2,9-10H2/t3-,4+,7-,8-/m0/s1
InChIKeyWUMASPLSIOTVFH-KJQSODDZSA-N
MW232.19 g/mol
LogP-2.56
Rot. Bonds2

About 1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate

1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate (PubChem CID 99054207) has the molecular formula C8H12N2O6 and a molecular weight of 232.19 g/mol. Its IUPAC name is 1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate.

Molecular Properties

Compound Name1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate
PubChem CID99054207
Molecular FormulaC8H12N2O6
Molecular Weight232.19 g/mol
Exact Mass232.07
IUPAC Name1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate
SMILESN[C@@H]1CO[C@H]1OC(=O)C(=O)O[C@@H]1OC[C@@H]1N
InChIInChI=1S/C8H12N2O6/c9-3-1-13-7(3)15-5(11)6(12)16-8-4(10)2-14-8/h3-4,7-8H,1-2,9-10H2/t3-,4+,7-,8-/m0/s1
InChIKeyWUMASPLSIOTVFH-KJQSODDZSA-N
XLogP-2.56
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 5-2.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-O-[(2R,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate
CID 97161602
(2S,3S)-3-aminooxetane-2-carboxylic acid
CID 55273860
(5-amino-3,4-dihydroxyoxan-2-yl) dihydrogen phosphate
CID 115
3,5-diamino-2-methoxyoxan-4-ol
CID 74817913
(4-aminooxolan-3-yl) carbamate
CID 90426775
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
[(3R,4S,5R,6R)-4,5,6-triacetyloxyoxan-3-yl] acetate
CID 12907258
[(2S,3S,4S,5S)-5-amino-4-hydroxy-2-prop-2-enoxyoxan-3-yl] benzoate
CID 139409454
[(3R,4R,5S)-6-acetyloxy-4,5-bis(2-methylprop-2-enoyloxy)oxan-3-yl] 2-methylprop-2-enoate
CID 144922848
2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3,6-diamine;dihydrochloride
CID 75601610
methyl 2-methoxy-2-[(2-methoxyoxetan-3-yl)amino]acetate
CID 148616336
[(4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] acetate
CID 153312743

Frequently Asked Questions

What is the IUPAC name of 1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate?
The IUPAC name of 1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate (CID 99054207) is 1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate.
What is the SMILES notation for 1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate?
The canonical SMILES for 1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate is N[C@@H]1CO[C@H]1OC(=O)C(=O)O[C@@H]1OC[C@@H]1N.
What is the InChIKey of 1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate?
The InChIKey is WUMASPLSIOTVFH-KJQSODDZSA-N. The full InChI is InChI=1S/C8H12N2O6/c9-3-1-13-7(3)15-5(11)6(12)16-8-4(10)2-14-8/h3-4,7-8H,1-2,9-10H2/t3-,4+,7-,8-/m0/s1.
What are the key properties of 1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate?
1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate has a molecular weight of 232.19 g/mol, XLogP of -2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[(2S,3R)-3-aminooxetan-2-yl] 2-O-[(2S,3S)-3-aminooxetan-2-yl] oxalate is sourced from PubChem (CID 99054207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).