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

C22H31NO6 — CID 164922734

IUPAC8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[2-(methoxymethoxy)phenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
SMILESCOCOc1ccccc1[C@H]1[C@@H](C(=O)OC)C[C@@]2(C(=O)OC(C)(C)C)CCCN12
InChIInChI=1S/C22H31NO6/c1-21(2,3)29-20(25)22-11-8-12-23(22)18(16(13-22)19(24)27-5)15-9-6-7-10-17(15)28-14-26-4/h6-7,9-10,16,18H,8,11-14H2,1-5H3/t16-,18-,22+/m0/s1
InChIKeyWTTUZSDZVZMIPZ-SGXKBVARSA-N
MW405.49 g/mol
LogP3.08
Rot. Bonds6

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

8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[2-(methoxymethoxy)phenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate (PubChem CID 164922734) has the molecular formula C22H31NO6 and a molecular weight of 405.49 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[2-(methoxymethoxy)phenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[2-(methoxymethoxy)phenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
PubChem CID164922734
Molecular FormulaC22H31NO6
Molecular Weight405.49 g/mol
Exact Mass405.22
IUPAC Name8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[2-(methoxymethoxy)phenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
SMILESCOCOc1ccccc1[C@H]1[C@@H](C(=O)OC)C[C@@]2(C(=O)OC(C)(C)C)CCCN12
InChIInChI=1S/C22H31NO6/c1-21(2,3)29-20(25)22-11-8-12-23(22)18(16(13-22)19(24)27-5)15-9-6-7-10-17(15)28-14-26-4/h6-7,9-10,16,18H,8,11-14H2,1-5H3/t16-,18-,22+/m0/s1
InChIKeyWTTUZSDZVZMIPZ-SGXKBVARSA-N
XLogP3.08
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.49
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[2-(methoxymethoxy)phenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate with MolForge

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Related Compounds

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
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
2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
CID 171590795
5-O-tert-butyl 7-O-methyl 1-benzyl-5-methyl-3,6,7,7a-tetrahydro-2H-pyrrolo[1,2-a]imidazole-5,7-dicarboxylate
CID 134920091
tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 174320947
tert-butyl (1R,6R,8R)-2,10,11-triazatetracyclo[6.6.0.02,6.010,14]tetradeca-11,13-diene-6-carboxylate
CID 170564992
tert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 170564988
2-O,6-O-ditert-butyl 8-O-methyl (2R,3S,5R,6R,8R)-3-(2-methoxyphenyl)-5-[(E)-2-phenylethenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,6,8-tricarboxylate
CID 70698508
tert-butyl (2S,3R,8S)-2-(hydroxymethyl)-3-[1-(oxan-2-yl)pyrazol-3-yl]-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 171590867
methyl 2-[2,5-bis(methoxymethoxy)phenyl]-3,3-dimethylcyclopentane-1-carboxylate
CID 21364605
tert-butyl (2S,3S)-3-amino-2-(2-methoxyphenyl)pyrrolidine-1-carboxylate
CID 124670975
2-O-tert-butyl 4-O-methyl (2S,4S,5R)-2-(2-methylpropyl)-5-pyridin-2-ylpyrrolidine-2,4-dicarboxylate
CID 58755232

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[2-(methoxymethoxy)phenyl]-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-[2-(methoxymethoxy)phenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate (CID 164922734) is 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[2-(methoxymethoxy)phenyl]-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-[2-(methoxymethoxy)phenyl]-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-[2-(methoxymethoxy)phenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate is COCOc1ccccc1[C@H]1[C@@H](C(=O)OC)C[C@@]2(C(=O)OC(C)(C)C)CCCN12.
What is the InChIKey of 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[2-(methoxymethoxy)phenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The InChIKey is WTTUZSDZVZMIPZ-SGXKBVARSA-N. The full InChI is InChI=1S/C22H31NO6/c1-21(2,3)29-20(25)22-11-8-12-23(22)18(16(13-22)19(24)27-5)15-9-6-7-10-17(15)28-14-26-4/h6-7,9-10,16,18H,8,11-14H2,1-5H3/t16-,18-,22+/m0/s1.
What are the key properties of 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[2-(methoxymethoxy)phenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[2-(methoxymethoxy)phenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate has a molecular weight of 405.49 g/mol, XLogP of 3.08, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-methyl (2S,3R,8R)-3-[2-(methoxymethoxy)phenyl]-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate is sourced from PubChem (CID 164922734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).