tert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate

C22H26F2N2O3 — CID 157128321

IUPACtert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate
SMILESC[C@H]1OC[C@@](CC(=O)OC(C)(C)C)(c2cccc(F)c2F)[C@@H]1CC(C)(C#N)C#N
InChIInChI=1S/C22H26F2N2O3/c1-14-16(9-21(5,11-25)12-26)22(13-28-14,10-18(27)29-20(2,3)4)15-7-6-8-17(23)19(15)24/h6-8,14,16H,9-10,13H2,1-5H3/t14-,16-,22+/m1/s1
InChIKeyAITMBPNDFGPYQQ-YGHRGLEHSA-N
MW404.46 g/mol
LogP4.41
Rot. Bonds5

About tert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate

tert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate (PubChem CID 157128321) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is tert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate
PubChem CID157128321
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Nametert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate
SMILESC[C@H]1OC[C@@](CC(=O)OC(C)(C)C)(c2cccc(F)c2F)[C@@H]1CC(C)(C#N)C#N
InChIInChI=1S/C22H26F2N2O3/c1-14-16(9-21(5,11-25)12-26)22(13-28-14,10-18(27)29-20(2,3)4)15-7-6-8-17(23)19(15)24/h6-8,14,16H,9-10,13H2,1-5H3/t14-,16-,22+/m1/s1
InChIKeyAITMBPNDFGPYQQ-YGHRGLEHSA-N
XLogP4.41
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate with MolForge

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Related Compounds

tert-butyl 2-[(3R,4R,5R)-3-(2-fluorophenyl)-4-(hydroxymethyl)-5-methyloxolan-3-yl]acetate
CID 146693388
tert-butyl 2-[(2R,3R)-3-(2-fluorophenyl)-2-formyloxolan-3-yl]acetate
CID 161137630
tert-butyl 2-(2-cyano-3-fluoroanilino)acetate
CID 60824669
tert-butyl N-[(3S,4R)-3-(2-fluorophenyl)-5-(2-fluoropropan-2-yl)-4-(hydroxymethyl)oxolan-3-yl]carbamate
CID 146414586
tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958536
tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate
CID 155971124
[(3R,4S)-4-amino-4-(2-fluorophenyl)-2-methyloxolan-3-yl]methanol
CID 67477643
tert-butyl 2-(2,3-difluorophenyl)-2-(fluoromethyl)piperidine-1-carboxylate
CID 135390684
tert-butyl 2-[4-(2-fluorophenyl)piperidin-1-yl]acetate
CID 156798736
tert-butyl 2-[(4S,4aS,5R)-7a-(5-amino-2-fluorophenyl)-5-methyl-4-(trifluoromethyl)-4,4a,5,7-tetrahydrofuro[3,4-d][1,3]oxazin-2-yl]acetate
CID 159621818
tert-butyl 3-cyano-8-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 83762930
tert-butyl 2-[(1R,8R,9S)-9-hydroxy-9-tricyclo[6.2.2.02,7]dodeca-2,4,6-trienyl]acetate
CID 70999549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate?
The IUPAC name of tert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate (CID 157128321) is tert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate is C[C@H]1OC[C@@](CC(=O)OC(C)(C)C)(c2cccc(F)c2F)[C@@H]1CC(C)(C#N)C#N.
What is the InChIKey of tert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate?
The InChIKey is AITMBPNDFGPYQQ-YGHRGLEHSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-14-16(9-21(5,11-25)12-26)22(13-28-14,10-18(27)29-20(2,3)4)15-7-6-8-17(23)19(15)24/h6-8,14,16H,9-10,13H2,1-5H3/t14-,16-,22+/m1/s1.
What are the key properties of tert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate?
tert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate has a molecular weight of 404.46 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R,4S,5R)-4-(2,2-dicyanopropyl)-3-(2,3-difluorophenyl)-5-methyloxolan-3-yl]acetate is sourced from PubChem (CID 157128321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).