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

C16H29NO5 — CID 67562825

IUPAC3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@]1(CC(C)C)COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-11(2)9-16(12(18)20-8)10-21-15(6,7)17(16)13(19)22-14(3,4)5/h11H,9-10H2,1-8H3/t16-/m0/s1
InChIKeyXLDYCSYCFXHMEV-INIZCTEOSA-N
MW315.41 g/mol
LogP2.95
Rot. Bonds3

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

3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3,4-dicarboxylate (PubChem CID 67562825) has the molecular formula C16H29NO5 and a molecular weight of 315.41 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3,4-dicarboxylate
PubChem CID67562825
Molecular FormulaC16H29NO5
Molecular Weight315.41 g/mol
Exact Mass315.20
IUPAC Name3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3,4-dicarboxylate
SMILESCOC(=O)[C@]1(CC(C)C)COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H29NO5/c1-11(2)9-16(12(18)20-8)10-21-15(6,7)17(16)13(19)22-14(3,4)5/h11H,9-10H2,1-8H3/t16-/m0/s1
InChIKeyXLDYCSYCFXHMEV-INIZCTEOSA-N
XLogP2.95
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.95
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-(2-methylpropyl)-1,3-oxazolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3,4-dicarboxylate (CID 67562825) is 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3,4-dicarboxylate is COC(=O)[C@]1(CC(C)C)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-(2-methylpropyl)-1,3-oxazolidine-3,4-dicarboxylate?
The InChIKey is XLDYCSYCFXHMEV-INIZCTEOSA-N. The full InChI is InChI=1S/C16H29NO5/c1-11(2)9-16(12(18)20-8)10-21-15(6,7)17(16)13(19)22-14(3,4)5/h11H,9-10H2,1-8H3/t16-/m0/s1.
What are the key properties of 3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl (4S)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3,4-dicarboxylate has a molecular weight of 315.41 g/mol, XLogP of 2.95, 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-(2-methylpropyl)-1,3-oxazolidine-3,4-dicarboxylate is sourced from PubChem (CID 67562825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).