tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate

C19H29FO3 — CID 137443720

IUPACtert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate
SMILESCOCc1cc(C(C)C)c(C(=O)OC(C)(C)C)c(C(C)C)c1F
InChIInChI=1S/C19H29FO3/c1-11(2)14-9-13(10-22-8)17(20)15(12(3)4)16(14)18(21)23-19(5,6)7/h9,11-12H,10H2,1-8H3
InChIKeyVEEQAYULJLBRPM-UHFFFAOYSA-N
MW324.44 g/mol
LogP5.17
Rot. Bonds5

About tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate

tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate (PubChem CID 137443720) has the molecular formula C19H29FO3 and a molecular weight of 324.44 g/mol. Its IUPAC name is tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate
PubChem CID137443720
Molecular FormulaC19H29FO3
Molecular Weight324.44 g/mol
Exact Mass324.21
IUPAC Nametert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate
SMILESCOCc1cc(C(C)C)c(C(=O)OC(C)(C)C)c(C(C)C)c1F
InChIInChI=1S/C19H29FO3/c1-11(2)14-9-13(10-22-8)17(20)15(12(3)4)16(14)18(21)23-19(5,6)7/h9,11-12H,10H2,1-8H3
InChIKeyVEEQAYULJLBRPM-UHFFFAOYSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.44
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-fluoro-5-propan-2-ylpyridine-4-carboxylate
CID 86716830
tert-butyl 2-[4-cyano-3-fluoro-2,6-di(propan-2-yl)phenyl]acetate;ethane;methanamine
CID 142522437
ditert-butyl 2-bromo-5-(methoxymethyl)benzene-1,4-dicarboxylate
CID 156759792
ditert-butyl 2-(methoxymethyl)-5-[(Z)-prop-1-enyl]benzene-1,4-dicarboxylate
CID 166708696
methyl 2-(methoxymethyl)-6-[3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoate
CID 142337268
tert-butyl 2-[2-[3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]propyl]-6-propan-2-ylbenzoate
CID 146504797
tert-butyl 2-[4-formyl-2,6-di(propan-2-yl)phenyl]acetate
CID 137443337
[(1S)-1-chloro-2-[4,5-difluoro-2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]ethoxy]boronic acid
CID 142772654
tert-butyl 2-[1-methyl-4,6-di(propan-2-yl)indazol-5-yl]acetate
CID 146613217
tert-butyl 2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetate;2-[3-cyano-2,6-di(propan-2-yl)phenyl]acetic acid
CID 163666716
tert-butyl 2-[(2,3,4,5-tetrafluorophenyl)sulfonylamino]acetate
CID 162751609
2-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]acetic acid
CID 117471362

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate?
The IUPAC name of tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate (CID 137443720) is tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate.
What is the SMILES notation for tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate?
The canonical SMILES for tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate is COCc1cc(C(C)C)c(C(=O)OC(C)(C)C)c(C(C)C)c1F.
What is the InChIKey of tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate?
The InChIKey is VEEQAYULJLBRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FO3/c1-11(2)14-9-13(10-22-8)17(20)15(12(3)4)16(14)18(21)23-19(5,6)7/h9,11-12H,10H2,1-8H3.
What are the key properties of tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate?
tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate has a molecular weight of 324.44 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-fluoro-4-(methoxymethyl)-2,6-di(propan-2-yl)benzoate is sourced from PubChem (CID 137443720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).