[(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

C15H25NO5 — CID 162981409

IUPAC[(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
SMILESCC(C)[C@@](O)(C(=O)OCC1=CC[N@@+]2([O-])CCC[C@@H]12)[C@H](C)O
InChIInChI=1S/C15H25NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-,16-/m0/s1
InChIKeyZKRKVSLSTMOPAL-MZGVZZPPSA-N
MW299.37 g/mol
LogP0.71
Rot. Bonds5

About [(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

[(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate (PubChem CID 162981409) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is [(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate.

Molecular Properties

Compound Name[(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
PubChem CID162981409
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Name[(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
SMILESCC(C)[C@@](O)(C(=O)OCC1=CC[N@@+]2([O-])CCC[C@@H]12)[C@H](C)O
InChIInChI=1S/C15H25NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-,16-/m0/s1
InChIKeyZKRKVSLSTMOPAL-MZGVZZPPSA-N
XLogP0.71
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate 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

(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
CID 146158862
[(4S,7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
CID 163024934
[(7S,8R)-7-acetyloxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
CID 72702799
[(7R,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
CID 40530296
[(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl 2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
CID 162420647
[(1R,4S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate
CID 6542890
[(1S,8S)-4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl]methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
CID 10523
5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
CID 146159167
3,4,5,6,7,8-hexahydropyrrolizin-4-ium-1-ylmethyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate chloride
CID 18458356
[(7R,8S)-7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
CID 139227053
[(4S,7S,8S)-7-hydroxy-4-methyl-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate
CID 124915807
[(7R,8R)-7-[(Z)-2-methylbut-2-enoyl]oxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate
CID 5281753

Frequently Asked Questions

What is the IUPAC name of [(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
The IUPAC name of [(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate (CID 162981409) is [(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate.
What is the SMILES notation for [(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
The canonical SMILES for [(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate is CC(C)[C@@](O)(C(=O)OCC1=CC[N@@+]2([O-])CCC[C@@H]12)[C@H](C)O.
What is the InChIKey of [(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
The InChIKey is ZKRKVSLSTMOPAL-MZGVZZPPSA-N. The full InChI is InChI=1S/C15H25NO5/c1-10(2)15(19,11(3)17)14(18)21-9-12-6-8-16(20)7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13-,15-,16-/m0/s1.
What are the key properties of [(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate?
[(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate has a molecular weight of 299.37 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,8S)-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate is sourced from PubChem (CID 162981409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).