tert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate

C18H25NO6 — CID 11602758

IUPACtert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate
SMILESCOC(=O)C[C@H]1C[C@@H](c2ccc(OC)cc2)ON1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO6/c1-18(2,3)24-17(21)19-13(11-16(20)23-5)10-15(25-19)12-6-8-14(22-4)9-7-12/h6-9,13,15H,10-11H2,1-5H3/t13-,15+/m1/s1
InChIKeySAQHXKHDOCCGMK-HIFRSBDPSA-N
MW351.40 g/mol
LogP3.24
Rot. Bonds4

About tert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate

tert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate (PubChem CID 11602758) has the molecular formula C18H25NO6 and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate
PubChem CID11602758
Molecular FormulaC18H25NO6
Molecular Weight351.40 g/mol
Exact Mass351.17
IUPAC Nametert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate
SMILESCOC(=O)C[C@H]1C[C@@H](c2ccc(OC)cc2)ON1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO6/c1-18(2,3)24-17(21)19-13(11-16(20)23-5)10-15(25-19)12-6-8-14(22-4)9-7-12/h6-9,13,15H,10-11H2,1-5H3/t13-,15+/m1/s1
InChIKeySAQHXKHDOCCGMK-HIFRSBDPSA-N
XLogP3.24
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate (CID 11602758) is tert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate is COC(=O)C[C@H]1C[C@@H](c2ccc(OC)cc2)ON1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate?
The InChIKey is SAQHXKHDOCCGMK-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H25NO6/c1-18(2,3)24-17(21)19-13(11-16(20)23-5)10-15(25-19)12-6-8-14(22-4)9-7-12/h6-9,13,15H,10-11H2,1-5H3/t13-,15+/m1/s1.
What are the key properties of tert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate?
tert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-3-(2-methoxy-2-oxoethyl)-5-(4-methoxyphenyl)-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 11602758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).