3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid

C11H17FO3 — CID 84784702

IUPAC3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCC2)COCCC1F
InChIInChI=1S/C11H17FO3/c12-9-4-5-15-7-11(9,10(13)14)6-8-2-1-3-8/h8-9H,1-7H2,(H,13,14)
InChIKeyJIVPCBGRVOKTRO-UHFFFAOYSA-N
MW216.25 g/mol
LogP2.01
Rot. Bonds3

About 3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid

3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid (PubChem CID 84784702) has the molecular formula C11H17FO3 and a molecular weight of 216.25 g/mol. Its IUPAC name is 3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid.

Molecular Properties

Compound Name3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid
PubChem CID84784702
Molecular FormulaC11H17FO3
Molecular Weight216.25 g/mol
Exact Mass216.12
IUPAC Name3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid
SMILESO=C(O)C1(CC2CCC2)COCCC1F
InChIInChI=1S/C11H17FO3/c12-9-4-5-15-7-11(9,10(13)14)6-8-2-1-3-8/h8-9H,1-7H2,(H,13,14)
InChIKeyJIVPCBGRVOKTRO-UHFFFAOYSA-N
XLogP2.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-Dimethyl-3-(oxan-3-yl)propanoic acid
CID 122240160
2-(6-Oxaspiro(3.5)nonan-7-yl)acetic acid
CID 126834701
4-Fluoro-3-propyloxane-3-carboxylic acid
CID 84771489
3-(Cyclopropylmethyl)-4-fluorooxane-3-carboxylic acid
CID 84776747
4-Fluoro-3-(2-methylpropyl)oxane-3-carboxylic acid
CID 84777881
3-Butyl-4-fluorooxane-3-carboxylic acid
CID 84777882
4-(Cyclobutylmethyl)-3-fluorooxane-4-carboxylic acid
CID 84784700
Methyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate
CID 84784703
3-(Cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid
CID 84787304
4,4-Difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid
CID 84788527
3-Butyl-4,4-difluorooxane-3-carboxylic acid
CID 84788528
3-(Cyclobutylmethyl)-4,4-difluorooxane-3-carboxylic acid
CID 84796788

Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid?
The IUPAC name of 3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid (CID 84784702) is 3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid.
What is the SMILES notation for 3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid?
The canonical SMILES for 3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid is O=C(O)C1(CC2CCC2)COCCC1F.
What is the InChIKey of 3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid?
The InChIKey is JIVPCBGRVOKTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO3/c12-9-4-5-15-7-11(9,10(13)14)6-8-2-1-3-8/h8-9H,1-7H2,(H,13,14).
What are the key properties of 3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid?
3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid has a molecular weight of 216.25 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid is sourced from PubChem (CID 84784702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).