tert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C24H45NO4 — CID 19882234

IUPACtert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)C(CCO)CC1OC(C)(C)N(C(=O)OC(C)(C)C)C1CC1CCCCC1
InChIInChI=1S/C24H45NO4/c1-17(2)19(13-14-26)16-21-20(15-18-11-9-8-10-12-18)25(24(6,7)28-21)22(27)29-23(3,4)5/h17-21,26H,8-16H2,1-7H3
InChIKeyPIGOINQOOIRRHS-UHFFFAOYSA-N
MW411.63 g/mol
LogP5.74
Rot. Bonds7

About tert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 19882234) has the molecular formula C24H45NO4 and a molecular weight of 411.63 g/mol. Its IUPAC name is tert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID19882234
Molecular FormulaC24H45NO4
Molecular Weight411.63 g/mol
Exact Mass411.33
IUPAC Nametert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)C(CCO)CC1OC(C)(C)N(C(=O)OC(C)(C)C)C1CC1CCCCC1
InChIInChI=1S/C24H45NO4/c1-17(2)19(13-14-26)16-21-20(15-18-11-9-8-10-12-18)25(24(6,7)28-21)22(27)29-23(3,4)5/h17-21,26H,8-16H2,1-7H3
InChIKeyPIGOINQOOIRRHS-UHFFFAOYSA-N
XLogP5.74
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.63
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 19882234) is tert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)C(CCO)CC1OC(C)(C)N(C(=O)OC(C)(C)C)C1CC1CCCCC1.
What is the InChIKey of tert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PIGOINQOOIRRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45NO4/c1-17(2)19(13-14-26)16-21-20(15-18-11-9-8-10-12-18)25(24(6,7)28-21)22(27)29-23(3,4)5/h17-21,26H,8-16H2,1-7H3.
What are the key properties of tert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 411.63 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyclohexylmethyl)-5-[2-(2-hydroxyethyl)-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 19882234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).