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

C20H35NO5 — CID 171590951

IUPAC8-O-tert-butyl 2-O-methyl (2S,3S,8R)-3-(2-butoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
SMILESCCCCOCC[C@H]1[C@@H](C(=O)OC)C[C@@]2(C(=O)OC(C)(C)C)CCCN12
InChIInChI=1S/C20H35NO5/c1-6-7-12-25-13-9-16-15(17(22)24-5)14-20(10-8-11-21(16)20)18(23)26-19(2,3)4/h15-16H,6-14H2,1-5H3/t15-,16-,20+/m0/s1
InChIKeyUMSWYLAOORDYLL-TWOQFEAHSA-N
MW369.50 g/mol
LogP2.93
Rot. Bonds8

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

8-O-tert-butyl 2-O-methyl (2S,3S,8R)-3-(2-butoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate (PubChem CID 171590951) has the molecular formula C20H35NO5 and a molecular weight of 369.50 g/mol. Its IUPAC name is 8-O-tert-butyl 2-O-methyl (2S,3S,8R)-3-(2-butoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate.

Molecular Properties

Compound Name8-O-tert-butyl 2-O-methyl (2S,3S,8R)-3-(2-butoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
PubChem CID171590951
Molecular FormulaC20H35NO5
Molecular Weight369.50 g/mol
Exact Mass369.25
IUPAC Name8-O-tert-butyl 2-O-methyl (2S,3S,8R)-3-(2-butoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
SMILESCCCCOCC[C@H]1[C@@H](C(=O)OC)C[C@@]2(C(=O)OC(C)(C)C)CCCN12
InChIInChI=1S/C20H35NO5/c1-6-7-12-25-13-9-16-15(17(22)24-5)14-20(10-8-11-21(16)20)18(23)26-19(2,3)4/h15-16H,6-14H2,1-5H3/t15-,16-,20+/m0/s1
InChIKeyUMSWYLAOORDYLL-TWOQFEAHSA-N
XLogP2.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.50
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 174320947
2-O-tert-butyl 8-O-methyl (2S,3R,8S)-3-(hydroxymethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate
CID 171590795
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
1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 103886310
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
1-O-tert-butyl 2-O-methyl (2S,3R)-3-butoxypyrrolidine-1,2-dicarboxylate
CID 118266692
methyl 1-(2-butoxyethyl)piperidine-4-carboxylate
CID 61067326
tert-butyl 3-(2-butoxyethoxy)-3-methylpyrrolidine-1-carboxylate
CID 83207232
1-butoxycarbonyl-2,4-bis[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid;1-tert-butylpiperidine
CID 175433785
tert-butyl 2-butoxypyrrolidine-1-carboxylate
CID 90863874
trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate
CID 104969629

Frequently Asked Questions

What is the IUPAC name of 8-O-tert-butyl 2-O-methyl (2S,3S,8R)-3-(2-butoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The IUPAC name of 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) is 8-O-tert-butyl 2-O-methyl (2S,3S,8R)-3-(2-butoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate.
What is the SMILES notation for 8-O-tert-butyl 2-O-methyl (2S,3S,8R)-3-(2-butoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The canonical SMILES for 8-O-tert-butyl 2-O-methyl (2S,3S,8R)-3-(2-butoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate is CCCCOCC[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,3S,8R)-3-(2-butoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
The InChIKey is UMSWYLAOORDYLL-TWOQFEAHSA-N. The full InChI is InChI=1S/C20H35NO5/c1-6-7-12-25-13-9-16-15(17(22)24-5)14-20(10-8-11-21(16)20)18(23)26-19(2,3)4/h15-16H,6-14H2,1-5H3/t15-,16-,20+/m0/s1.
What are the key properties of 8-O-tert-butyl 2-O-methyl (2S,3S,8R)-3-(2-butoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate?
8-O-tert-butyl 2-O-methyl (2S,3S,8R)-3-(2-butoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate has a molecular weight of 369.50 g/mol, XLogP of 2.93, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-O-tert-butyl 2-O-methyl (2S,3S,8R)-3-(2-butoxyethyl)-1,2,3,5,6,7-hexahydropyrrolizine-2,8-dicarboxylate is sourced from PubChem (CID 171590951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).