tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C20H37NO5 — CID 22848264

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@H](O)CCO)OC1(C)C
InChIInChI=1S/C20H37NO5/c1-19(2,3)26-18(24)21-15(13-14-9-7-6-8-10-14)17(16(23)11-12-22)25-20(21,4)5/h14-17,22-23H,6-13H2,1-5H3/t15-,16+,17+/m0/s1
InChIKeyBJJFSLGLAUSPOC-GVDBMIGSSA-N
MW371.52 g/mol
LogP3.44
Rot. Bonds5

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

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 22848264) has the molecular formula C20H37NO5 and a molecular weight of 371.52 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID22848264
Molecular FormulaC20H37NO5
Molecular Weight371.52 g/mol
Exact Mass371.27
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@H](O)CCO)OC1(C)C
InChIInChI=1S/C20H37NO5/c1-19(2,3)26-18(24)21-15(13-14-9-7-6-8-10-14)17(16(23)11-12-22)25-20(21,4)5/h14-17,22-23H,6-13H2,1-5H3/t15-,16+,17+/m0/s1
InChIKeyBJJFSLGLAUSPOC-GVDBMIGSSA-N
XLogP3.44
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.52
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-3-(dimethylamino)-2,2-difluoro-1-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 18659244
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-2,2-difluoro-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 22847397
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-[(1S,2S)-4,4,4-trifluoro-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-1,3-oxazolidine-3-carboxylate
CID 22848271
tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-[(2-methylpropan-2-yl)oxymethyl]pyrrolidine-1-carboxylate
CID 100932987
tert-butyl (3R)-3-[(S)-cyclohexyl(hydroxy)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134930963
tert-butyl (3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134931509
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxyhexadecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10906602
Tert-butyl 4-(cyclohexylmethyl)-5-(1,4-dihydroxy-3-methylbutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14654503
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14654504
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(2-hydroxy-2-methylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15021656
3-Boc-4(S)-cyclohexylmethyl-2,2-dimethyl-5-(2-hydroxyethyl)oxazolidine
CID 18634269
Tert-butyl 4-(cyclohexylmethyl)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 19767738

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 22848264) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@H](O)CCO)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is BJJFSLGLAUSPOC-GVDBMIGSSA-N. The full InChI is InChI=1S/C20H37NO5/c1-19(2,3)26-18(24)21-15(13-14-9-7-6-8-10-14)17(16(23)11-12-22)25-20(21,4)5/h14-17,22-23H,6-13H2,1-5H3/t15-,16+,17+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 371.52 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1R)-1,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 22848264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).