tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C23H43NO4 — CID 57126820

IUPACtert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](CCCCCCO)OC1(C)C
InChIInChI=1S/C23H43NO4/c1-22(2,3)28-21(26)24-19(17-18-13-9-8-10-14-18)20(27-23(24,4)5)15-11-6-7-12-16-25/h18-20,25H,6-17H2,1-5H3/t19-,20-/m0/s1
InChIKeyVZNFSCOBHIPYQZ-PMACEKPBSA-N
MW397.60 g/mol
LogP5.64
Rot. Bonds8

About tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 57126820) has the molecular formula C23H43NO4 and a molecular weight of 397.60 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID57126820
Molecular FormulaC23H43NO4
Molecular Weight397.60 g/mol
Exact Mass397.32
IUPAC Nametert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](CCCCCCO)OC1(C)C
InChIInChI=1S/C23H43NO4/c1-22(2,3)28-21(26)24-19(17-18-13-9-8-10-14-18)20(27-23(24,4)5)15-11-6-7-12-16-25/h18-20,25H,6-17H2,1-5H3/t19-,20-/m0/s1
InChIKeyVZNFSCOBHIPYQZ-PMACEKPBSA-N
XLogP5.64
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.60
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3S,4S,5S)-4-hydroxy-2,3-dimethyl-5-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 10199348
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
(S)-tert-butyl 4-((1-fluorocyclohexyl)methyl)-2,2-dimethyloxazolidine-3-carboxylate
CID 59201498
Tert-butyl 4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68716665
(4S)-4-[(1-fluorocyclohexyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 143486936
tert-butyl (4S)-4-[(2R)-2-hydroxyundecyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134881184
tert-butyl (3R)-3-[(1S)-1-hydroxypropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134930681
tert-butyl (3R)-3-[(1R)-1-hydroxypropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134930682
tert-butyl (3R)-3-[(1R)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134930962
tert-butyl (3R)-3-[(S)-cyclohexyl(hydroxy)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134930963
tert-butyl (3R)-3-[(1S)-1-hydroxy-2,2-dimethylpropyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134931144
tert-butyl (3R)-3-[(R)-cyclohexyl(hydroxy)methyl]-1-oxa-4-azaspiro[4.5]decane-4-carboxylate
CID 134931509

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 57126820) is tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](CCCCCCO)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is VZNFSCOBHIPYQZ-PMACEKPBSA-N. The full InChI is InChI=1S/C23H43NO4/c1-22(2,3)28-21(26)24-19(17-18-13-9-8-10-14-18)20(27-23(24,4)5)15-11-6-7-12-16-25/h18-20,25H,6-17H2,1-5H3/t19-,20-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 397.60 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-(6-hydroxyhexyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 57126820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).