methyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate

C11H17FO3 — CID 84784703

IUPACmethyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate
SMILESCOC(=O)C1(CC2CC2)COCCC1F
InChIInChI=1S/C11H17FO3/c1-14-10(13)11(6-8-2-3-8)7-15-5-4-9(11)12/h8-9H,2-7H2,1H3
InChIKeyVRGOJRLZNRYOCJ-UHFFFAOYSA-N
MW216.25 g/mol
LogP1.70
Rot. Bonds3

About methyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate

methyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate (PubChem CID 84784703) has the molecular formula C11H17FO3 and a molecular weight of 216.25 g/mol. Its IUPAC name is methyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate
PubChem CID84784703
Molecular FormulaC11H17FO3
Molecular Weight216.25 g/mol
Exact Mass216.12
IUPAC Namemethyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate
SMILESCOC(=O)C1(CC2CC2)COCCC1F
InChIInChI=1S/C11H17FO3/c1-14-10(13)11(6-8-2-3-8)7-15-5-4-9(11)12/h8-9H,2-7H2,1H3
InChIKeyVRGOJRLZNRYOCJ-UHFFFAOYSA-N
XLogP1.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.25
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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
3-(Cyclobutylmethyl)-4-fluorooxane-3-carboxylic acid
CID 84784702
3-(Cyclopropylmethyl)-4,4-difluorooxane-3-carboxylic acid
CID 84787304
Methyl 4,4-difluoro-3-propyloxane-3-carboxylate
CID 84788526
4,4-Difluoro-3-(2-methylpropyl)oxane-3-carboxylic acid
CID 84788527
3-Butyl-4,4-difluorooxane-3-carboxylic acid
CID 84788528
Methyl 3-(cyclopropylmethyl)-4,4-difluorooxane-3-carboxylate
CID 84796789
Methyl 4,4-difluoro-3-(2-methylpropyl)oxane-3-carboxylate
CID 84798063
4,4-Difluoro-3-(3-methylbutyl)oxane-3-carboxylic acid
CID 84798065
Methyl 3-butyl-4,4-difluorooxane-3-carboxylate
CID 84798066

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate?
The IUPAC name of methyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate (CID 84784703) is methyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate.
What is the SMILES notation for methyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate?
The canonical SMILES for methyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate is COC(=O)C1(CC2CC2)COCCC1F.
What is the InChIKey of methyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate?
The InChIKey is VRGOJRLZNRYOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FO3/c1-14-10(13)11(6-8-2-3-8)7-15-5-4-9(11)12/h8-9H,2-7H2,1H3.
What are the key properties of methyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate?
methyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate has a molecular weight of 216.25 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclopropylmethyl)-4-fluorooxane-3-carboxylate is sourced from PubChem (CID 84784703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).