methyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate

C14H17FO4 — CID 116930235

IUPACmethyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate
SMILESCCOc1ccc(CC2(C(=O)OC)COC2)cc1F
InChIInChI=1S/C14H17FO4/c1-3-19-12-5-4-10(6-11(12)15)7-14(8-18-9-14)13(16)17-2/h4-6H,3,7-9H2,1-2H3
InChIKeyUHFSJTFPSCXKNY-UHFFFAOYSA-N
MW268.28 g/mol
LogP1.96
Rot. Bonds5

About methyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate

methyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate (PubChem CID 116930235) has the molecular formula C14H17FO4 and a molecular weight of 268.28 g/mol. Its IUPAC name is methyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate
PubChem CID116930235
Molecular FormulaC14H17FO4
Molecular Weight268.28 g/mol
Exact Mass268.11
IUPAC Namemethyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate
SMILESCCOc1ccc(CC2(C(=O)OC)COC2)cc1F
InChIInChI=1S/C14H17FO4/c1-3-19-12-5-4-10(6-11(12)15)7-14(8-18-9-14)13(16)17-2/h4-6H,3,7-9H2,1-2H3
InChIKeyUHFSJTFPSCXKNY-UHFFFAOYSA-N
XLogP1.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-ethoxy-3-fluorophenyl)propan-2-one
CID 82491351
1-[(4-ethoxy-3-fluorophenyl)methyl]-3-propylurea
CID 110775057
methyl 3-[(2-methyl-3H-benzimidazol-5-yl)methyl]oxetane-3-carboxylate
CID 116930258
methyl 3-(3-ethoxy-4-methoxyphenyl)oxetane-3-carboxylate
CID 116989348
methyl 2-[(4-ethoxy-3-fluorophenyl)methylamino]-2-methylpropanoate
CID 115128433
3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116930073
2-[(4-ethoxy-3-fluorophenyl)methylamino]acetamide
CID 115259899
3-(aminomethyl)-N-(4-ethoxy-3-methylphenyl)oxetane-3-carboxamide
CID 115185518
3-[3-(4-ethoxy-3-fluorophenyl)oxetan-3-yl]propan-1-ol
CID 116871682
4-(4-ethoxy-3-fluorophenyl)butanoic acid
CID 95447270
methyl 1-[(3-ethyl-4-methoxyphenyl)methyl]cyclobutane-1-carboxylate
CID 116929708
methyl N-(4-ethoxy-3-fluorophenyl)carbamate
CID 110777389

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate?
The IUPAC name of methyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate (CID 116930235) is methyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate.
What is the SMILES notation for methyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate?
The canonical SMILES for methyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate is CCOc1ccc(CC2(C(=O)OC)COC2)cc1F.
What is the InChIKey of methyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate?
The InChIKey is UHFSJTFPSCXKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FO4/c1-3-19-12-5-4-10(6-11(12)15)7-14(8-18-9-14)13(16)17-2/h4-6H,3,7-9H2,1-2H3.
What are the key properties of methyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate?
methyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate has a molecular weight of 268.28 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-ethoxy-3-fluorophenyl)methyl]oxetane-3-carboxylate is sourced from PubChem (CID 116930235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).