[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

C15H27NO5 — CID 3686482

IUPAC[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILESCC(C)C(O)(C(=O)OC1CCN2CCC(CO)C12)C(C)O
InChIInChI=1S/C15H27NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h9-13,17-18,20H,4-8H2,1-3H3
InChIKeyVHBFIBCAIUIJQC-UHFFFAOYSA-N
MW301.38 g/mol
LogP-0.25
Rot. Bonds5

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

[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate (PubChem CID 3686482) has the molecular formula C15H27NO5 and a molecular weight of 301.38 g/mol. Its IUPAC name is [7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate.

Molecular Properties

Compound Name[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
PubChem CID3686482
Molecular FormulaC15H27NO5
Molecular Weight301.38 g/mol
Exact Mass301.19
IUPAC Name[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILESCC(C)C(O)(C(=O)OC1CCN2CCC(CO)C12)C(C)O
InChIInChI=1S/C15H27NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h9-13,17-18,20H,4-8H2,1-3H3
InChIKeyVHBFIBCAIUIJQC-UHFFFAOYSA-N
XLogP-0.25
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The IUPAC name of [7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate (CID 3686482) is [7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate.
What is the SMILES notation for [7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The canonical SMILES for [7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate is CC(C)C(O)(C(=O)OC1CCN2CCC(CO)C12)C(C)O.
What is the InChIKey of [7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The InChIKey is VHBFIBCAIUIJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO5/c1-9(2)15(20,10(3)18)14(19)21-12-5-7-16-6-4-11(8-17)13(12)16/h9-13,17-18,20H,4-8H2,1-3H3.
What are the key properties of [7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
[7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate has a molecular weight of 301.38 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(hydroxymethyl)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl] 2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate is sourced from PubChem (CID 3686482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).