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

C6H9FO6 — CID 135144272

IUPAC(3-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate
SMILESCC(OC(=O)O)C(CF)OC(=O)O
InChIInChI=1S/C6H9FO6/c1-3(12-5(8)9)4(2-7)13-6(10)11/h3-4H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyUFDUBELGHIANBP-UHFFFAOYSA-N
MW196.13 g/mol
LogP1.10
Rot. Bonds4

About (3-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate

(3-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate (PubChem CID 135144272) has the molecular formula C6H9FO6 and a molecular weight of 196.13 g/mol. Its IUPAC name is (3-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(3-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate
PubChem CID135144272
Molecular FormulaC6H9FO6
Molecular Weight196.13 g/mol
Exact Mass196.04
IUPAC Name(3-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate
SMILESCC(OC(=O)O)C(CF)OC(=O)O
InChIInChI=1S/C6H9FO6/c1-3(12-5(8)9)4(2-7)13-6(10)11/h3-4H,2H2,1H3,(H,8,9)(H,10,11)
InChIKeyUFDUBELGHIANBP-UHFFFAOYSA-N
XLogP1.10
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
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-Fluoropropan-2-yl hydrogen carbonate
CID 54192628
(1-Carboxyoxy-1-fluoropropan-2-yl) hydrogen carbonate
CID 87082597
(3-Carboxyoxy-1,1,1-trifluoropropan-2-yl) hydrogen carbonate
CID 87090974
1-Fluorobutan-2-yl hydrogen carbonate
CID 87091241
1-Fluoropentan-3-yl hydrogen carbonate
CID 87131935
(1-Carboxyoxy-1,1-difluoropropan-2-yl) hydrogen carbonate
CID 87185481
(3-Carboxyoxy-2,3-difluorobutan-2-yl) hydrogen carbonate
CID 87193860
(1-Carboxyoxy-3-fluoropropan-2-yl) hydrogen carbonate
CID 87246681
(1-Carboxyoxy-4-fluorobutan-2-yl) hydrogen carbonate
CID 87326148
(1-Carboxyoxy-4,4-difluorobutan-2-yl) hydrogen carbonate
CID 87326721
4-Fluorobutan-2-yl hydrogen carbonate
CID 87462448

Frequently Asked Questions

What is the IUPAC name of (3-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate?
The IUPAC name of (3-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate (CID 135144272) is (3-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate.
What is the SMILES notation for (3-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate?
The canonical SMILES for (3-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate is CC(OC(=O)O)C(CF)OC(=O)O.
What is the InChIKey of (3-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate?
The InChIKey is UFDUBELGHIANBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9FO6/c1-3(12-5(8)9)4(2-7)13-6(10)11/h3-4H,2H2,1H3,(H,8,9)(H,10,11).
What are the key properties of (3-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate?
(3-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate has a molecular weight of 196.13 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyoxy-1-fluorobutan-2-yl) hydrogen carbonate is sourced from PubChem (CID 135144272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).