5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

C15H25NO4 — CID 146159167

IUPAC5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILESCC(C)[C@@](O)(C(=O)OCC1=CCN2CCCC12)C(C)O
InChIInChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11?,13?,15-/m0/s1
InChIKeyDRVWTOSBCBKXOR-HGMXIMQMSA-N
MW283.37 g/mol
LogP0.70
Rot. Bonds5

About 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate

5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate (PubChem CID 146159167) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate.

Molecular Properties

Compound Name5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
PubChem CID146159167
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate
SMILESCC(C)[C@@](O)(C(=O)OCC1=CCN2CCCC12)C(C)O
InChIInChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11?,13?,15-/m0/s1
InChIKeyDRVWTOSBCBKXOR-HGMXIMQMSA-N
XLogP0.70
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The IUPAC name of 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate (CID 146159167) is 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate.
What is the SMILES notation for 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The canonical SMILES for 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate is CC(C)[C@@](O)(C(=O)OCC1=CCN2CCCC12)C(C)O.
What is the InChIKey of 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
The InChIKey is DRVWTOSBCBKXOR-HGMXIMQMSA-N. The full InChI is InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11?,13?,15-/m0/s1.
What are the key properties of 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate?
5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate has a molecular weight of 283.37 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,7,8-tetrahydro-3H-pyrrolizin-1-ylmethyl (2S)-2-hydroxy-2-(1-hydroxyethyl)-3-methylbutanoate is sourced from PubChem (CID 146159167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).