3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

C22H41NO8 — CID 23636178

IUPAC3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1[C@H](OC(C)C)[C@H](CCO)OC(C)C
InChIInChI=1S/C22H41NO8/c1-13(2)28-15(11-12-24)17(29-14(3)4)16-18(19(25)27-10)30-22(8,9)23(16)20(26)31-21(5,6)7/h13-18,24H,11-12H2,1-10H3/t15-,16+,17+,18-/m0/s1
InChIKeyWFPRIRPJLGIWTP-MLHJIOFPSA-N
MW447.57 g/mol
LogP2.87
Rot. Bonds9

About 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 23636178) has the molecular formula C22H41NO8 and a molecular weight of 447.57 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
PubChem CID23636178
Molecular FormulaC22H41NO8
Molecular Weight447.57 g/mol
Exact Mass447.28
IUPAC Name3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate
SMILESCOC(=O)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1[C@H](OC(C)C)[C@H](CCO)OC(C)C
InChIInChI=1S/C22H41NO8/c1-13(2)28-15(11-12-24)17(29-14(3)4)16-18(19(25)27-10)30-22(8,9)23(16)20(26)31-21(5,6)7/h13-18,24H,11-12H2,1-10H3/t15-,16+,17+,18-/m0/s1
InChIKeyWFPRIRPJLGIWTP-MLHJIOFPSA-N
XLogP2.87
TPSA103.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2R)-2-hydroxy-2-[(2R,4R,5R)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate
CID 134963911
2-[(2R,3R,4R,5R)-3,4-dibutoxy-5-(butoxymethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]acetic acid
CID 90059583
Tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90157867
(3aS,6R,6aR)-tert-butyl 4-(2-(tert-butoxy)-2-oxoethyl)-6-(hydroxymethyl)-2,2-dimethyldihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-5(4H)-carboxylate
CID 90157869
tert-butyl (3aR,4R,6R,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 132187647
methyl (2S,3aR,6R,7R,7aR)-6-(2,2-dimethylpropanoyloxy)-2-(hydroxymethyl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767281
methyl (2S,3aR,6S,7R,7aR)-2-(hydroxymethyl)-6-methoxy-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyran-2-carboxylate
CID 24767383
ethyl (2S)-2-hydroxy-2-[(2S,4S,5S)-4-methoxy-1,5-dimethylpyrrolidin-2-yl]acetate
CID 101447735
tert-butyl (2S,3S,5S)-5-(1-hydroxy-2-methoxy-2-oxoethyl)-3-methoxy-2-methylpyrrolidine-1-carboxylate
CID 101447737

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate (CID 23636178) is 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is COC(=O)[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1[C@H](OC(C)C)[C@H](CCO)OC(C)C.
What is the InChIKey of 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
The InChIKey is WFPRIRPJLGIWTP-MLHJIOFPSA-N. The full InChI is InChI=1S/C22H41NO8/c1-13(2)28-15(11-12-24)17(29-14(3)4)16-18(19(25)27-10)30-22(8,9)23(16)20(26)31-21(5,6)7/h13-18,24H,11-12H2,1-10H3/t15-,16+,17+,18-/m0/s1.
What are the key properties of 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate?
3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 447.57 g/mol, XLogP of 2.87, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 5-O-methyl (4R,5S)-4-[(1S,2S)-4-hydroxy-1,2-di(propan-2-yloxy)butyl]-2,2-dimethyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 23636178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).