tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C22H37F2NO6 — CID 22847398

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(F)(F)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C22H37F2NO6/c1-7-29-18(27)22(23,24)17(26)16-15(13-14-11-9-8-10-12-14)25(21(5,6)30-16)19(28)31-20(2,3)4/h14-17,26H,7-13H2,1-6H3/t15-,16+,17+/m0/s1
InChIKeyZPBVLWJXRMAWIB-GVDBMIGSSA-N
MW449.54 g/mol
LogP4.26
Rot. Bonds6

About tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 22847398) has the molecular formula C22H37F2NO6 and a molecular weight of 449.54 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID22847398
Molecular FormulaC22H37F2NO6
Molecular Weight449.54 g/mol
Exact Mass449.26
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)C(F)(F)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C22H37F2NO6/c1-7-29-18(27)22(23,24)17(26)16-15(13-14-11-9-8-10-12-14)25(21(5,6)30-16)19(28)31-20(2,3)4/h14-17,26H,7-13H2,1-6H3/t15-,16+,17+/m0/s1
InChIKeyZPBVLWJXRMAWIB-GVDBMIGSSA-N
XLogP4.26
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 22847398) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)C(F)(F)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1.
What is the InChIKey of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is ZPBVLWJXRMAWIB-GVDBMIGSSA-N. The full InChI is InChI=1S/C22H37F2NO6/c1-7-29-18(27)22(23,24)17(26)16-15(13-14-11-9-8-10-12-14)25(21(5,6)30-16)19(28)31-20(2,3)4/h14-17,26H,7-13H2,1-6H3/t15-,16+,17+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 449.54 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-ethoxy-2,2-difluoro-1-hydroxy-3-oxopropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 22847398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).