(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

C15H25NO6 — CID 85433985

IUPAC(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILESCC(O)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)(C)O
InChIInChI=1S/C15H25NO6/c1-9(17)15(21,14(2,3)20)13(19)22-8-10-4-6-16-7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3
InChIKeyGXIRVRAYFXJIRQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP-1.21
Rot. Bonds5

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

(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate (PubChem CID 85433985) has the molecular formula C15H25NO6 and a molecular weight of 315.37 g/mol. Its IUPAC name is (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate.

Molecular Properties

Compound Name(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
PubChem CID85433985
Molecular FormulaC15H25NO6
Molecular Weight315.37 g/mol
Exact Mass315.17
IUPAC Name(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILESCC(O)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)(C)O
InChIInChI=1S/C15H25NO6/c1-9(17)15(21,14(2,3)20)13(19)22-8-10-4-6-16-7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3
InChIKeyGXIRVRAYFXJIRQ-UHFFFAOYSA-N
XLogP-1.21
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 5-1.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The IUPAC name of (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate (CID 85433985) is (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate.
What is the SMILES notation for (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The canonical SMILES for (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate is CC(O)C(O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)(C)O.
What is the InChIKey of (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The InChIKey is GXIRVRAYFXJIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6/c1-9(17)15(21,14(2,3)20)13(19)22-8-10-4-6-16-7-5-11(18)12(10)16/h4,9,11-12,17-18,20-21H,5-8H2,1-3H3.
What are the key properties of (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate has a molecular weight of 315.37 g/mol, XLogP of -1.21, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2,3-dihydroxy-2-(1-hydroxyethyl)-3-methylbutanoate is sourced from PubChem (CID 85433985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).