3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate

C15H27NO5 — CID 70020127

IUPAC3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate
SMILESCCC[C@@]1(C(=O)OC)COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-8-9-15(11(17)19-7)10-20-14(5,6)16(15)12(18)21-13(2,3)4/h8-10H2,1-7H3/t15-/m0/s1
InChIKeyBHQSNSPYNDLZFZ-HNNXBMFYSA-N
MW301.38 g/mol
LogP2.70
Rot. Bonds3

About 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate (PubChem CID 70020127) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate
PubChem CID70020127
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate
SMILESCCC[C@@]1(C(=O)OC)COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H27NO5/c1-8-9-15(11(17)19-7)10-20-14(5,6)16(15)12(18)21-13(2,3)4/h8-10H2,1-7H3/t15-/m0/s1
InChIKeyBHQSNSPYNDLZFZ-HNNXBMFYSA-N
XLogP2.70
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate (CID 70020127) is 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate is CCC[C@@]1(C(=O)OC)COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate?
The InChIKey is BHQSNSPYNDLZFZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-8-9-15(11(17)19-7)10-20-14(5,6)16(15)12(18)21-13(2,3)4/h8-10H2,1-7H3/t15-/m0/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate has a molecular weight of 301.38 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-propyl-1,3-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 70020127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).