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

C22H41NO4 — CID 57091080

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](C(O)C(C)(C)C)OC1(C)C
InChIInChI=1S/C22H41NO4/c1-20(2,3)18(24)17-16(14-15-12-10-9-11-13-15)23(22(7,8)26-17)19(25)27-21(4,5)6/h15-18,24H,9-14H2,1-8H3/t16-,17+,18?/m0/s1
InChIKeyKUAAVDSMZHORGK-MYFVLZFPSA-N
MW383.57 g/mol
LogP5.10
Rot. Bonds3

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

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 57091080) has the molecular formula C22H41NO4 and a molecular weight of 383.57 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID57091080
Molecular FormulaC22H41NO4
Molecular Weight383.57 g/mol
Exact Mass383.30
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](C(O)C(C)(C)C)OC1(C)C
InChIInChI=1S/C22H41NO4/c1-20(2,3)18(24)17-16(14-15-12-10-9-11-13-15)23(22(7,8)26-17)19(25)27-21(4,5)6/h15-18,24H,9-14H2,1-8H3/t16-,17+,18?/m0/s1
InChIKeyKUAAVDSMZHORGK-MYFVLZFPSA-N
XLogP5.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.57
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 57091080) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H](C(O)C(C)(C)C)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is KUAAVDSMZHORGK-MYFVLZFPSA-N. The full InChI is InChI=1S/C22H41NO4/c1-20(2,3)18(24)17-16(14-15-12-10-9-11-13-15)23(22(7,8)26-17)19(25)27-21(4,5)6/h15-18,24H,9-14H2,1-8H3/t16-,17+,18?/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 383.57 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-(1-hydroxy-2,2-dimethylpropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 57091080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).