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

C15H25NO6 — CID 146158862

IUPAC(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILESCC(C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CCC(O)C12)C(C)O
InChIInChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10?,12?,13?,15-,16?/m1/s1
InChIKeyDNAWGBOKUFFVMB-LFOMUEBLSA-N
MW315.37 g/mol
LogP-0.31
Rot. Bonds5

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

(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate (PubChem CID 146158862) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate.

Molecular Properties

Compound Name(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
PubChem CID146158862
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILESCC(C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CCC(O)C12)C(C)O
InChIInChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10?,12?,13?,15-,16?/m1/s1
InChIKeyDNAWGBOKUFFVMB-LFOMUEBLSA-N
XLogP-0.31
TPSA110.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The IUPAC name of (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) is (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate.
What is the SMILES notation for (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The canonical SMILES for (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate is CC(C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CCC(O)C12)C(C)O.
What is the InChIKey of (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The InChIKey is DNAWGBOKUFFVMB-LFOMUEBLSA-N. The full InChI is InChI=1S/C15H25NO6/c1-9(2)15(20,10(3)17)14(19)22-8-11-4-6-16(21)7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10?,12?,13?,15-,16?/m1/s1.
What are the key properties of (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
(7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate has a molecular weight of 315.37 g/mol, XLogP of -0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl)methyl (2R)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate is sourced from PubChem (CID 146158862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).