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

C23H43NO5 — CID 57095449

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1,4-dihydroxy-3,3-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(CO)C[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C23H43NO5/c1-21(2,3)29-20(27)24-17(13-16-11-9-8-10-12-16)19(28-23(24,6)7)18(26)14-22(4,5)15-25/h16-19,25-26H,8-15H2,1-7H3/t17-,18-,19+/m0/s1
InChIKeyMACMDWYWHXADJN-GBESFXJTSA-N
MW413.60 g/mol
LogP4.47
Rot. Bonds6

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

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1,4-dihydroxy-3,3-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 57095449) 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)-1,4-dihydroxy-3,3-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1,4-dihydroxy-3,3-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID57095449
Molecular FormulaC23H43NO5
Molecular Weight413.60 g/mol
Exact Mass413.31
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1,4-dihydroxy-3,3-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(CO)C[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C23H43NO5/c1-21(2,3)29-20(27)24-17(13-16-11-9-8-10-12-16)19(28-23(24,6)7)18(26)14-22(4,5)15-25/h16-19,25-26H,8-15H2,1-7H3/t17-,18-,19+/m0/s1
InChIKeyMACMDWYWHXADJN-GBESFXJTSA-N
XLogP4.47
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 ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1,4-dihydroxy-3,3-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1,4-dihydroxy-3,3-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 57095449) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1,4-dihydroxy-3,3-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1,4-dihydroxy-3,3-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1,4-dihydroxy-3,3-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(CO)C[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)-1,4-dihydroxy-3,3-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is MACMDWYWHXADJN-GBESFXJTSA-N. The full InChI is InChI=1S/C23H43NO5/c1-21(2,3)29-20(27)24-17(13-16-11-9-8-10-12-16)19(28-23(24,6)7)18(26)14-22(4,5)15-25/h16-19,25-26H,8-15H2,1-7H3/t17-,18-,19+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1,4-dihydroxy-3,3-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S)-1,4-dihydroxy-3,3-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 413.60 g/mol, XLogP of 4.47, 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)-1,4-dihydroxy-3,3-dimethylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 57095449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).