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

C21H39NO4 — CID 22839043

IUPACtert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H](CO)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C21H39NO4/c1-15(14-23)12-18-17(13-16-10-8-7-9-11-16)22(21(5,6)25-18)19(24)26-20(2,3)4/h15-18,23H,7-14H2,1-6H3/t15-,17+,18+/m1/s1
InChIKeyWFDSRCRYASGGNW-NJAFHUGGSA-N
MW369.55 g/mol
LogP4.72
Rot. Bonds5

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

tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 22839043) has the molecular formula C21H39NO4 and a molecular weight of 369.55 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID22839043
Molecular FormulaC21H39NO4
Molecular Weight369.55 g/mol
Exact Mass369.29
IUPAC Nametert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H](CO)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C21H39NO4/c1-15(14-23)12-18-17(13-16-10-8-7-9-11-16)22(21(5,6)25-18)19(24)26-20(2,3)4/h15-18,23H,7-14H2,1-6H3/t15-,17+,18+/m1/s1
InChIKeyWFDSRCRYASGGNW-NJAFHUGGSA-N
XLogP4.72
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.55
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 22839043) is tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C[C@@H](CO)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1.
What is the InChIKey of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WFDSRCRYASGGNW-NJAFHUGGSA-N. The full InChI is InChI=1S/C21H39NO4/c1-15(14-23)12-18-17(13-16-10-8-7-9-11-16)22(21(5,6)25-18)19(24)26-20(2,3)4/h15-18,23H,7-14H2,1-6H3/t15-,17+,18+/m1/s1.
What are the key properties of tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-(cyclohexylmethyl)-5-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 369.55 g/mol, XLogP of 4.72, 5 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-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 22839043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).