(4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate

C14H25NO5 — CID 45359801

IUPAC(4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate
SMILESCCC(C)(O)C(O)C(=O)OCC1CC[N+]2([O-])CCCC12
InChIInChI=1S/C14H25NO5/c1-3-14(2,18)12(16)13(17)20-9-10-6-8-15(19)7-4-5-11(10)15/h10-12,16,18H,3-9H2,1-2H3
InChIKeyQWYNXLBAFAPSKQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP0.55
Rot. Bonds5

About (4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate

(4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate (PubChem CID 45359801) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is (4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate.

Molecular Properties

Compound Name(4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate
PubChem CID45359801
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Name(4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate
SMILESCCC(C)(O)C(O)C(=O)OCC1CC[N+]2([O-])CCCC12
InChIInChI=1S/C14H25NO5/c1-3-14(2,18)12(16)13(17)20-9-10-6-8-15(19)7-4-5-11(10)15/h10-12,16,18H,3-9H2,1-2H3
InChIKeyQWYNXLBAFAPSKQ-UHFFFAOYSA-N
XLogP0.55
TPSA89.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate?
The IUPAC name of (4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate (CID 45359801) is (4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate.
What is the SMILES notation for (4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate?
The canonical SMILES for (4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate is CCC(C)(O)C(O)C(=O)OCC1CC[N+]2([O-])CCCC12.
What is the InChIKey of (4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate?
The InChIKey is QWYNXLBAFAPSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO5/c1-3-14(2,18)12(16)13(17)20-9-10-6-8-15(19)7-4-5-11(10)15/h10-12,16,18H,3-9H2,1-2H3.
What are the key properties of (4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate?
(4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate has a molecular weight of 287.36 g/mol, XLogP of 0.55, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxido-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-1-yl)methyl 2,3-dihydroxy-3-methylpentanoate is sourced from PubChem (CID 45359801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).