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

C16H27NO5 — CID 163019910

IUPAC(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate
SMILESCCC(C)C(O)(CCO)C(=O)OCC1=CCN2CCC(O)C12
InChIInChI=1S/C16H27NO5/c1-3-11(2)16(21,6-9-18)15(20)22-10-12-4-7-17-8-5-13(19)14(12)17/h4,11,13-14,18-19,21H,3,5-10H2,1-2H3
InChIKeyAWGIBDGZAMCBJQ-UHFFFAOYSA-N
MW313.39 g/mol
LogP0.06
Rot. Bonds7

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

(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate (PubChem CID 163019910) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate.

Molecular Properties

Compound Name(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate
PubChem CID163019910
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Name(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate
SMILESCCC(C)C(O)(CCO)C(=O)OCC1=CCN2CCC(O)C12
InChIInChI=1S/C16H27NO5/c1-3-11(2)16(21,6-9-18)15(20)22-10-12-4-7-17-8-5-13(19)14(12)17/h4,11,13-14,18-19,21H,3,5-10H2,1-2H3
InChIKeyAWGIBDGZAMCBJQ-UHFFFAOYSA-N
XLogP0.06
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate?
The IUPAC name of (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate (CID 163019910) is (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate.
What is the SMILES notation for (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate?
The canonical SMILES for (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate is CCC(C)C(O)(CCO)C(=O)OCC1=CCN2CCC(O)C12.
What is the InChIKey of (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate?
The InChIKey is AWGIBDGZAMCBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-3-11(2)16(21,6-9-18)15(20)22-10-12-4-7-17-8-5-13(19)14(12)17/h4,11,13-14,18-19,21H,3,5-10H2,1-2H3.
What are the key properties of (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate?
(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl 2-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate has a molecular weight of 313.39 g/mol, XLogP of 0.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 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-hydroxy-2-(2-hydroxyethyl)-3-methylpentanoate is sourced from PubChem (CID 163019910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).