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

C22H39NO4 — CID 56976390

IUPACtert-butyl (4S,5R)-5-[(R)-cyclobutyl(hydroxy)methyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@H](O)C2CCC2)OC1(C)C
InChIInChI=1S/C22H39NO4/c1-21(2,3)27-20(25)23-17(14-15-10-7-6-8-11-15)19(26-22(23,4)5)18(24)16-12-9-13-16/h15-19,24H,6-14H2,1-5H3/t17-,18+,19+/m0/s1
InChIKeyFDKSMRYEHJBYAF-IPMKNSEASA-N
MW381.56 g/mol
LogP4.86
Rot. Bonds4

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

tert-butyl (4S,5R)-5-[(R)-cyclobutyl(hydroxy)methyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 56976390) has the molecular formula C22H39NO4 and a molecular weight of 381.56 g/mol. Its IUPAC name is tert-butyl (4S,5R)-5-[(R)-cyclobutyl(hydroxy)methyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-5-[(R)-cyclobutyl(hydroxy)methyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID56976390
Molecular FormulaC22H39NO4
Molecular Weight381.56 g/mol
Exact Mass381.29
IUPAC Nametert-butyl (4S,5R)-5-[(R)-cyclobutyl(hydroxy)methyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@H](O)C2CCC2)OC1(C)C
InChIInChI=1S/C22H39NO4/c1-21(2,3)27-20(25)23-17(14-15-10-7-6-8-11-15)19(26-22(23,4)5)18(24)16-12-9-13-16/h15-19,24H,6-14H2,1-5H3/t17-,18+,19+/m0/s1
InChIKeyFDKSMRYEHJBYAF-IPMKNSEASA-N
XLogP4.86
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.56
LogP ≤ 54.86
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)-5-[(R)-cyclobutyl(hydroxy)methyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-5-[(R)-cyclobutyl(hydroxy)methyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 56976390) is tert-butyl (4S,5R)-5-[(R)-cyclobutyl(hydroxy)methyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-5-[(R)-cyclobutyl(hydroxy)methyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-5-[(R)-cyclobutyl(hydroxy)methyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)[C@H]([C@H](O)C2CCC2)OC1(C)C.
What is the InChIKey of tert-butyl (4S,5R)-5-[(R)-cyclobutyl(hydroxy)methyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FDKSMRYEHJBYAF-IPMKNSEASA-N. The full InChI is InChI=1S/C22H39NO4/c1-21(2,3)27-20(25)23-17(14-15-10-7-6-8-11-15)19(26-22(23,4)5)18(24)16-12-9-13-16/h15-19,24H,6-14H2,1-5H3/t17-,18+,19+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-5-[(R)-cyclobutyl(hydroxy)methyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-5-[(R)-cyclobutyl(hydroxy)methyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 381.56 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-5-[(R)-cyclobutyl(hydroxy)methyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 56976390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).