8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate

C22H33N3O5 — CID 171590857

IUPAC8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(C(=O)OC(C)(C)C)CCCN2[C@H]1c1ccn(C2CCCCO2)n1
InChIInChI=1S/C22H33N3O5/c1-21(2,3)30-20(27)22-10-7-11-24(22)18(15(14-22)19(26)28-4)16-9-12-25(23-16)17-8-5-6-13-29-17/h9,12,15,17-18H,5-8,10-11,13-14H2,1-4H3/t15-,17?,18+,22+/m0/s1
InChIKeyDYBPBPOFORGLFV-AUTDXVDGSA-N
MW419.52 g/mol
LogP2.99
Rot. Bonds4

About 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate

8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate (PubChem CID 171590857) has the molecular formula C22H33N3O5 and a molecular weight of 419.52 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
PubChem CID171590857
Molecular FormulaC22H33N3O5
Molecular Weight419.52 g/mol
Exact Mass419.24
IUPAC Name8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
SMILESCOC(=O)[C@H]1C[C@@]2(C(=O)OC(C)(C)C)CCCN2[C@H]1c1ccn(C2CCCCO2)n1
InChIInChI=1S/C22H33N3O5/c1-21(2,3)30-20(27)22-10-7-11-24(22)18(15(14-22)19(26)28-4)16-9-12-25(23-16)17-8-5-6-13-29-17/h9,12,15,17-18H,5-8,10-11,13-14H2,1-4H3/t15-,17?,18+,22+/m0/s1
InChIKeyDYBPBPOFORGLFV-AUTDXVDGSA-N
XLogP2.99
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.52
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The IUPAC name of 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate (CID 171590857) is 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate is COC(=O)[C@H]1C[C@@]2(C(=O)OC(C)(C)C)CCCN2[C@H]1c1ccn(C2CCCCO2)n1.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The InChIKey is DYBPBPOFORGLFV-AUTDXVDGSA-N. The full InChI is InChI=1S/C22H33N3O5/c1-21(2,3)30-20(27)22-10-7-11-24(22)18(15(14-22)19(26)28-4)16-9-12-25(23-16)17-8-5-6-13-29-17/h9,12,15,17-18H,5-8,10-11,13-14H2,1-4H3/t15-,17?,18+,22+/m0/s1.
What are the key properties of 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate has a molecular weight of 419.52 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate is sourced from PubChem (CID 171590857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).