2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate

C15H25NO5 — CID 171590795

IUPAC2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
SMILESCOC(=O)[C@@]12CCCN1[C@@H](CO)[C@@H](C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H25NO5/c1-14(2,3)21-12(18)10-8-15(13(19)20-4)6-5-7-16(15)11(10)9-17/h10-11,17H,5-9H2,1-4H3/t10-,11-,15-/m0/s1
InChIKeyCMIFQUYNDRMTNM-PGUXBMHVSA-N
MW299.37 g/mol
LogP0.72
Rot. Bonds3

About 2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate

2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate (PubChem CID 171590795) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
PubChem CID171590795
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
SMILESCOC(=O)[C@@]12CCCN1[C@@H](CO)[C@@H](C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H25NO5/c1-14(2,3)21-12(18)10-8-15(13(19)20-4)6-5-7-16(15)11(10)9-17/h10-11,17H,5-9H2,1-4H3/t10-,11-,15-/m0/s1
InChIKeyCMIFQUYNDRMTNM-PGUXBMHVSA-N
XLogP0.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-O-tert-butyl 2-O-methyl (2S,3S,8R)-3-(2-butoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
CID 171590951
tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
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8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[2-(methoxymethoxy)phenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
CID 164922734
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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate (CID 171590795) is 2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate is COC(=O)[C@@]12CCCN1[C@@H](CO)[C@@H](C(=O)OC(C)(C)C)C2.
What is the InChIKey of 2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The InChIKey is CMIFQUYNDRMTNM-PGUXBMHVSA-N. The full InChI is InChI=1S/C15H25NO5/c1-14(2,3)21-12(18)10-8-15(13(19)20-4)6-5-7-16(15)11(10)9-17/h10-11,17H,5-9H2,1-4H3/t10-,11-,15-/m0/s1.
What are the key properties of 2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate has a molecular weight of 299.37 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate is sourced from PubChem (CID 171590795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).