methyl 2,2-difluoro-3-(oxan-4-yl)propanoate

C9H14F2O3 — CID 105461465

IUPACmethyl 2,2-difluoro-3-(oxan-4-yl)propanoate
SMILESCOC(=O)C(F)(F)CC1CCOCC1
InChIInChI=1S/C9H14F2O3/c1-13-8(12)9(10,11)6-7-2-4-14-5-3-7/h7H,2-6H2,1H3
InChIKeyDYRXDIMWTVHMIJ-UHFFFAOYSA-N
MW208.20 g/mol
LogP1.61
Rot. Bonds3

About methyl 2,2-difluoro-3-(oxan-4-yl)propanoate

methyl 2,2-difluoro-3-(oxan-4-yl)propanoate (PubChem CID 105461465) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is methyl 2,2-difluoro-3-(oxan-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 2,2-difluoro-3-(oxan-4-yl)propanoate
PubChem CID105461465
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Namemethyl 2,2-difluoro-3-(oxan-4-yl)propanoate
SMILESCOC(=O)C(F)(F)CC1CCOCC1
InChIInChI=1S/C9H14F2O3/c1-13-8(12)9(10,11)6-7-2-4-14-5-3-7/h7H,2-6H2,1H3
InChIKeyDYRXDIMWTVHMIJ-UHFFFAOYSA-N
XLogP1.61
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclopentyl-3-methoxy-2-(oxan-4-ylmethyl)-3-oxopropanoic acid
CID 103974672
2,2-difluoro-3-(oxolan-3-yl)propanoic acid
CID 105438514
methyl 2,2-difluoro-3-(4-methyloxolan-3-yl)propanoate
CID 10465636
methyl 2-hydroxy-2-methyl-3-(oxan-4-ylmethylamino)propanoate
CID 104644498
methyl 3-(oxan-4-yl)propanoate
CID 55296577
methyl 2-methyl-2-(methylamino)-4-[methyl(oxan-4-ylmethyl)amino]butanoate
CID 63711102
methyl 2-(cyclopropylamino)-2-methyl-5-(oxan-4-ylmethoxy)pentanoate
CID 62385441
methyl (2R)-2-amino-4-(oxan-4-yl)butanoate
CID 27282389
1,1,1-trifluoro-8-(oxan-4-yl)octan-4-one
CID 114191929
methyl 2-methyl-3-(oxan-4-yl)propanoate
CID 67765970
methyl (2R)-2-cyclopropyl-2-[[(3R)-oxolan-3-yl]methylamino]propanoate
CID 97220901
methyl 2,2-difluoro-3-methoxypropanoate
CID 2769543

Frequently Asked Questions

What is the IUPAC name of methyl 2,2-difluoro-3-(oxan-4-yl)propanoate?
The IUPAC name of methyl 2,2-difluoro-3-(oxan-4-yl)propanoate (CID 105461465) is methyl 2,2-difluoro-3-(oxan-4-yl)propanoate.
What is the SMILES notation for methyl 2,2-difluoro-3-(oxan-4-yl)propanoate?
The canonical SMILES for methyl 2,2-difluoro-3-(oxan-4-yl)propanoate is COC(=O)C(F)(F)CC1CCOCC1.
What is the InChIKey of methyl 2,2-difluoro-3-(oxan-4-yl)propanoate?
The InChIKey is DYRXDIMWTVHMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F2O3/c1-13-8(12)9(10,11)6-7-2-4-14-5-3-7/h7H,2-6H2,1H3.
What are the key properties of methyl 2,2-difluoro-3-(oxan-4-yl)propanoate?
methyl 2,2-difluoro-3-(oxan-4-yl)propanoate has a molecular weight of 208.20 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-difluoro-3-(oxan-4-yl)propanoate is sourced from PubChem (CID 105461465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).