[(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate

C7H12ClNO4 — CID 70192411

IUPAC[(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](Cl)C(N)O[C@@H]1CO
InChIInChI=1S/C7H12ClNO4/c1-3(11)12-6-4(2-10)13-7(9)5(6)8/h4-7,10H,2,9H2,1H3/t4-,5+,6-,7?/m1/s1
InChIKeySSMYXPNHECLIGL-JFRCYRBUSA-N
MW209.63 g/mol
LogP-0.80
Rot. Bonds2

About [(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate

[(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate (PubChem CID 70192411) has the molecular formula C7H12ClNO4 and a molecular weight of 209.63 g/mol. Its IUPAC name is [(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate
PubChem CID70192411
Molecular FormulaC7H12ClNO4
Molecular Weight209.63 g/mol
Exact Mass209.05
IUPAC Name[(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate
SMILESCC(=O)O[C@H]1[C@H](Cl)C(N)O[C@@H]1CO
InChIInChI=1S/C7H12ClNO4/c1-3(11)12-6-4(2-10)13-7(9)5(6)8/h4-7,10H,2,9H2,1H3/t4-,5+,6-,7?/m1/s1
InChIKeySSMYXPNHECLIGL-JFRCYRBUSA-N
XLogP-0.80
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.63
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-acetamido-4-acetyloxy-6-amino-2-(hydroxymethyl)oxan-3-yl] acetate
CID 129227864
[(2R,3R,4S,5R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 10948022
[(2R,3R,4S,5S,6R)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 11013486
[(2R,3S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 168814836
[(2R,3R,4S,5R)-3-acetyloxy-4,5-dichlorooxolan-2-yl]methyl acetate
CID 54124418
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl] acetate
CID 10914184
[(3S,4S,5R,6R)-3-acetyloxy-5-carbamoyloxy-2-hydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
CID 118887942
[(3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] acetate
CID 56621960
[(2R,3S,4R,5R,6S)-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] acetate
CID 91855926
(2-amino-6-ethyl-4,5-dimethyloxan-3-yl) acetate
CID 158170533
[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-3-hydroxy-6-[(2R,3R,4S,5R,6S)-4,5,6-triacetyloxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 101144340
[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5S)-4,5-diacetyloxy-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 169446874

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate (CID 70192411) is [(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate is CC(=O)O[C@H]1[C@H](Cl)C(N)O[C@@H]1CO.
What is the InChIKey of [(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate?
The InChIKey is SSMYXPNHECLIGL-JFRCYRBUSA-N. The full InChI is InChI=1S/C7H12ClNO4/c1-3(11)12-6-4(2-10)13-7(9)5(6)8/h4-7,10H,2,9H2,1H3/t4-,5+,6-,7?/m1/s1.
What are the key properties of [(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate?
[(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate has a molecular weight of 209.63 g/mol, XLogP of -0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-5-amino-4-chloro-2-(hydroxymethyl)oxolan-3-yl] acetate is sourced from PubChem (CID 70192411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).