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

C23H43NO5 — CID 22848266

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@H](CO)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C23H43NO5/c1-15(2)17(14-25)19(26)20-18(13-16-11-9-8-10-12-16)24(23(6,7)28-20)21(27)29-22(3,4)5/h15-20,25-26H,8-14H2,1-7H3/t17-,18-,19-,20+/m0/s1
InChIKeyRCEXVLKFAGDCED-LWYYNNOASA-N
MW413.60 g/mol
LogP4.32
Rot. Bonds6

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

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 22848266) has the molecular formula C23H43NO5 and a molecular weight of 413.60 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID22848266
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@H](CO)[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C23H43NO5/c1-15(2)17(14-25)19(26)20-18(13-16-11-9-8-10-12-16)24(23(6,7)28-20)21(27)29-22(3,4)5/h15-20,25-26H,8-14H2,1-7H3/t17-,18-,19-,20+/m0/s1
InChIKeyRCEXVLKFAGDCED-LWYYNNOASA-N
XLogP4.32
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.60
LogP ≤ 54.32
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 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
4-(Cyclohexylmethyl)-5-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 20092447
Tert-butyl 4-(cyclohexylmethyl)-5-(1,4-dihydroxy-3,3-dimethylbutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 21571836
Tert-butyl 4-(cyclohexylmethyl)-5-(1-hydroxy-3-methylbutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 21620317
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 22839043

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 22848266) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)[C@H](CO)[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-[(1S,2R)-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is RCEXVLKFAGDCED-LWYYNNOASA-N. The full InChI is InChI=1S/C23H43NO5/c1-15(2)17(14-25)19(26)20-18(13-16-11-9-8-10-12-16)24(23(6,7)28-20)21(27)29-22(3,4)5/h15-20,25-26H,8-14H2,1-7H3/t17-,18-,19-,20+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,2R)-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 413.60 g/mol, XLogP of 4.32, 6 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-[(1S,2R)-1-hydroxy-2-(hydroxymethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 22848266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).