(1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate

C6H9FO6 — CID 87326148

IUPAC(1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate
SMILESO=C(O)OCC(CCF)OC(=O)O
InChIInChI=1S/C6H9FO6/c7-2-1-4(13-6(10)11)3-12-5(8)9/h4H,1-3H2,(H,8,9)(H,10,11)
InChIKeyNOSNHWPHVNQYGD-UHFFFAOYSA-N
MW196.13 g/mol
LogP1.10
Rot. Bonds5

About (1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate

(1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate (PubChem CID 87326148) has the molecular formula C6H9FO6 and a molecular weight of 196.13 g/mol. Its IUPAC name is (1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate
PubChem CID87326148
Molecular FormulaC6H9FO6
Molecular Weight196.13 g/mol
Exact Mass196.04
IUPAC Name(1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate
SMILESO=C(O)OCC(CCF)OC(=O)O
InChIInChI=1S/C6H9FO6/c7-2-1-4(13-6(10)11)3-12-5(8)9/h4H,1-3H2,(H,8,9)(H,10,11)
InChIKeyNOSNHWPHVNQYGD-UHFFFAOYSA-N
XLogP1.10
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-Carboxyoxypropan-2-yl hydrogen carbonate
CID 18183689
(1-Carboxyoxy-1-fluoropropan-2-yl) hydrogen carbonate
CID 87082597
(3-Carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate
CID 87090974
(1-Carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate
CID 87246681
(1-Carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate
CID 87326721
(1-Carboxyoxy-2-fluoropropan-2-yl) hydrogen carbonate
CID 88574473
(1-Carboxyoxy-1,2,3-trifluoropropan-2-yl) hydrogen carbonate
CID 88593137
(1-Carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate
CID 118937052
(1-Carboxyoxy-1,3-difluoropropan-2-yl) hydrogen carbonate
CID 135144269
(3-Carboxyoxy-1,1-difluorobutan-2-yl) hydrogen carbonate
CID 135144270
(3-Carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate
CID 135144272
(1-Carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate
CID 135144274

Frequently Asked Questions

What is the IUPAC name of (1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate?
The IUPAC name of (1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate (CID 87326148) is (1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate.
What is the SMILES notation for (1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate?
The canonical SMILES for (1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate is O=C(O)OCC(CCF)OC(=O)O.
What is the InChIKey of (1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate?
The InChIKey is NOSNHWPHVNQYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO6/c7-2-1-4(13-6(10)11)3-12-5(8)9/h4H,1-3H2,(H,8,9)(H,10,11).
What are the key properties of (1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate?
(1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate has a molecular weight of 196.13 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate is sourced from PubChem (CID 87326148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).