tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

C16H29NO3 — CID 174320947

IUPACtert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOCC[C@H]1C(C)CC2(C(=O)OC(C)(C)C)CCCN12
InChIInChI=1S/C16H29NO3/c1-12-11-16(14(18)20-15(2,3)4)8-6-9-17(16)13(12)7-10-19-5/h12-13H,6-11H2,1-5H3/t12?,13-,16?/m0/s1
InChIKeyPJRITAODGAEERC-UYJPIKCFSA-N
MW283.41 g/mol
LogP2.61
Rot. Bonds4

About tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate

tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (PubChem CID 174320947) has the molecular formula C16H29NO3 and a molecular weight of 283.41 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
PubChem CID174320947
Molecular FormulaC16H29NO3
Molecular Weight283.41 g/mol
Exact Mass283.21
IUPAC Nametert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
SMILESCOCC[C@H]1C(C)CC2(C(=O)OC(C)(C)C)CCCN12
InChIInChI=1S/C16H29NO3/c1-12-11-16(14(18)20-15(2,3)4)8-6-9-17(16)13(12)7-10-19-5/h12-13H,6-11H2,1-5H3/t12?,13-,16?/m0/s1
InChIKeyPJRITAODGAEERC-UYJPIKCFSA-N
XLogP2.61
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate with MolForge

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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
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
tert-butyl 1-piperidin-1-ylcyclohexane-1-carboxylate
CID 174921229
tert-butyl (2R,3S,8S)-2-(hydroxymethyl)-3-(1H-pyrazol-5-yl)-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate
CID 170564988
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 1-(3-methoxypropyl)cyclopropane-1-carboxylate
CID 154791918
ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
tert-butyl 1-piperazin-1-ylcyclohexane-1-carboxylate
CID 167739265
tert-butyl 1-(4-cyanopiperidin-1-yl)cyclopentane-1-carboxylate
CID 68585532
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
1-O-tert-butyl 2-O-methyl 2-(2-butoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 103886310

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate (CID 174320947) is tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is COCC[C@H]1C(C)CC2(C(=O)OC(C)(C)C)CCCN12.
What is the InChIKey of tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
The InChIKey is PJRITAODGAEERC-UYJPIKCFSA-N. The full InChI is InChI=1S/C16H29NO3/c1-12-11-16(14(18)20-15(2,3)4)8-6-9-17(16)13(12)7-10-19-5/h12-13H,6-11H2,1-5H3/t12?,13-,16?/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate?
tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate has a molecular weight of 283.41 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-methoxyethyl)-2-methyl-1,2,3,5,6,7-hexahydropyrrolizine-8-carboxylate is sourced from PubChem (CID 174320947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).