[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate

C13H23NO3 — CID 91749896

IUPAC[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate
SMILESCCC(C)(O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIInChI=1S/C13H23NO3/c1-3-13(2,16)12(15)17-9-10-6-8-14-7-4-5-11(10)14/h10-11,16H,3-9H2,1-2H3/t10-,11-,13?/m0/s1
InChIKeyCRCCVTJWODFWJV-WAQLSPKVSA-N
MW241.33 g/mol
LogP1.17
Rot. Bonds4

About [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate

[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate (PubChem CID 91749896) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate
PubChem CID91749896
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate
SMILESCCC(C)(O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12
InChIInChI=1S/C13H23NO3/c1-3-13(2,16)12(15)17-9-10-6-8-14-7-4-5-11(10)14/h10-11,16H,3-9H2,1-2H3/t10-,11-,13?/m0/s1
InChIKeyCRCCVTJWODFWJV-WAQLSPKVSA-N
XLogP1.17
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate?
The IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate (CID 91749896) is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate.
What is the SMILES notation for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate?
The canonical SMILES for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate is CCC(C)(O)C(=O)OC[C@@H]1CCN2CCC[C@@H]12.
What is the InChIKey of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate?
The InChIKey is CRCCVTJWODFWJV-WAQLSPKVSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-13(2,16)12(15)17-9-10-6-8-14-7-4-5-11(10)14/h10-11,16H,3-9H2,1-2H3/t10-,11-,13?/m0/s1.
What are the key properties of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate?
[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate has a molecular weight of 241.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 2-hydroxy-2-methylbutanoate is sourced from PubChem (CID 91749896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).