tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate

C18H25FO4 — CID 146693388

IUPACtert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate
SMILESC[C@H]1OC[C@@](CC(=O)OC(C)(C)C)(c2ccccc2F)[C@@H]1CO
InChIInChI=1S/C18H25FO4/c1-12-14(10-20)18(11-22-12,9-16(21)23-17(2,3)4)13-7-5-6-8-15(13)19/h5-8,12,14,20H,9-11H2,1-4H3/t12-,14-,18+/m1/s1
InChIKeyQKUAOEMLAOOOQO-DFHBCGBQSA-N
MW324.39 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate

tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate (PubChem CID 146693388) has the molecular formula C18H25FO4 and a molecular weight of 324.39 g/mol. Its IUPAC name is tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate
PubChem CID146693388
Molecular FormulaC18H25FO4
Molecular Weight324.39 g/mol
Exact Mass324.17
IUPAC Nametert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate
SMILESC[C@H]1OC[C@@](CC(=O)OC(C)(C)C)(c2ccccc2F)[C@@H]1CO
InChIInChI=1S/C18H25FO4/c1-12-14(10-20)18(11-22-12,9-16(21)23-17(2,3)4)13-7-5-6-8-15(13)19/h5-8,12,14,20H,9-11H2,1-4H3/t12-,14-,18+/m1/s1
InChIKeyQKUAOEMLAOOOQO-DFHBCGBQSA-N
XLogP2.82
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate
CID 157128321
tert-butyl 2-[(2R,3R)-3-(2-fluorophenyl)-2-formyloxolan-3-yl]acetate
CID 161137630
[(3R,4S)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol
CID 67477643
tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
CID 146414586
tert-butyl N-[3-(2-fluorophenyl)-2-(hydroxymethyl)oxolan-3-yl]carbamate
CID 123503742
tert-butyl N-[3-(2-fluorophenyl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
CID 77467008
tert-butyl N-[(7R)-8a-(2-fluorophenyl)-7-(hydroxymethyl)-4a,5,7,8-tetrahydro-4H-pyrano[4,3-d][1,3]thiazin-2-yl]carbamate
CID 70259116
[(2S,3R,4S)-4-amino-4-(2-fluorophenyl)-2-(trifluoromethyl)oxolan-3-yl]methanol
CID 66869282
tert-butyl N-[(4aS,7aS)-4a-(2-fluorophenyl)-7-(hydroxymethyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-3-yl]carbamate
CID 118553306
tert-butyl N-[(3R)-3-(2-fluorophenyl)-4-formyloxolan-3-yl]carbamate
CID 89095567
4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one
CID 157420887
tert-butyl 3-(2-fluoroanilino)propanoate
CID 19023587

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate (CID 146693388) is tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate is C[C@H]1OC[C@@](CC(=O)OC(C)(C)C)(c2ccccc2F)[C@@H]1CO.
What is the InChIKey of tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate?
The InChIKey is QKUAOEMLAOOOQO-DFHBCGBQSA-N. The full InChI is InChI=1S/C18H25FO4/c1-12-14(10-20)18(11-22-12,9-16(21)23-17(2,3)4)13-7-5-6-8-15(13)19/h5-8,12,14,20H,9-11H2,1-4H3/t12-,14-,18+/m1/s1.
What are the key properties of tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate?
tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate has a molecular weight of 324.39 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate is sourced from PubChem (CID 146693388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).