3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate

C24H29NO5 — CID 15232286

IUPAC3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H29NO5/c1-23(2,3)30-22(27)25-19(20(21(26)28-6)29-24(25,4)5)18-14-12-17(13-15-18)16-10-8-7-9-11-16/h7-15,19-20H,1-6H3/t19-,20+/m0/s1
InChIKeyMIKRVSFNQNSZMQ-VQTJNVASSA-N
MW411.50 g/mol
LogP4.94
Rot. Bonds3

About 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 15232286) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID15232286
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H29NO5/c1-23(2,3)30-22(27)25-19(20(21(26)28-6)29-24(25,4)5)18-14-12-17(13-15-18)16-10-8-7-9-11-16/h7-15,19-20H,1-6H3/t19-,20+/m0/s1
InChIKeyMIKRVSFNQNSZMQ-VQTJNVASSA-N
XLogP4.94
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.94
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 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate (CID 15232286) is 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate is COC(=O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is MIKRVSFNQNSZMQ-VQTJNVASSA-N. The full InChI is InChI=1S/C24H29NO5/c1-23(2,3)30-22(27)25-19(20(21(26)28-6)29-24(25,4)5)18-14-12-17(13-15-18)16-10-8-7-9-11-16/h7-15,19-20H,1-6H3/t19-,20+/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 411.50 g/mol, XLogP of 4.94, 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 5-O-methyl (4S,5R)-2,2-dimethyl-4-(4-phenylphenyl)-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 15232286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).