ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate

C17H22F2O5 — CID 171477401

IUPACethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate
SMILESCCOC(=O)[C@H]1OC(C)(COC)C[C@H]1c1ccc(F)c(F)c1OC
InChIInChI=1S/C17H22F2O5/c1-5-23-16(20)15-11(8-17(2,24-15)9-21-3)10-6-7-12(18)13(19)14(10)22-4/h6-7,11,15H,5,8-9H2,1-4H3/t11-,15-,17?/m0/s1
InChIKeyLTCPQNCXMSHJIW-GXOJGJIOSA-N
MW344.35 g/mol
LogP2.81
Rot. Bonds6

About ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate

ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate (PubChem CID 171477401) has the molecular formula C17H22F2O5 and a molecular weight of 344.35 g/mol. Its IUPAC name is ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate
PubChem CID171477401
Molecular FormulaC17H22F2O5
Molecular Weight344.35 g/mol
Exact Mass344.14
IUPAC Nameethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate
SMILESCCOC(=O)[C@H]1OC(C)(COC)C[C@H]1c1ccc(F)c(F)c1OC
InChIInChI=1S/C17H22F2O5/c1-5-23-16(20)15-11(8-17(2,24-15)9-21-3)10-6-7-12(18)13(19)14(10)22-4/h6-7,11,15H,5,8-9H2,1-4H3/t11-,15-,17?/m0/s1
InChIKeyLTCPQNCXMSHJIW-GXOJGJIOSA-N
XLogP2.81
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate (CID 171477401) is ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate is CCOC(=O)[C@H]1OC(C)(COC)C[C@H]1c1ccc(F)c(F)c1OC.
What is the InChIKey of ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate?
The InChIKey is LTCPQNCXMSHJIW-GXOJGJIOSA-N. The full InChI is InChI=1S/C17H22F2O5/c1-5-23-16(20)15-11(8-17(2,24-15)9-21-3)10-6-7-12(18)13(19)14(10)22-4/h6-7,11,15H,5,8-9H2,1-4H3/t11-,15-,17?/m0/s1.
What are the key properties of ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate?
ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate has a molecular weight of 344.35 g/mol, XLogP of 2.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-(3,4-difluoro-2-methoxyphenyl)-5-(methoxymethyl)-5-methyloxolane-2-carboxylate is sourced from PubChem (CID 171477401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).