(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride

C16H28ClNO5 — CID 24835936

About (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride

(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride (PubChem CID 24835936) has the molecular formula C16H28ClNO5 and a molecular weight of 349.86 g/mol. Its IUPAC name is (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride.

Molecular Properties

• Compound Name: (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride
• PubChem CID: 24835936
• Molecular Formula: C16H28ClNO5
• Molecular Weight: 349.86 g/mol
• Exact Mass: 349.17
• IUPAC Name: (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride
• SMILES: CO[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)C.Cl
• InChI: InChI=1S/C16H27NO5.ClH/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17;/h5,10-11,13-14,18,20H,6-9H2,1-4H3;1H/t11-,13?,14?,16-;/m0./s1
• InChIKey: ZSJIZRCLHQYANR-UHWOLIGHSA-N
• XLogP: 0.75
• TPSA: 79.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	349.86
LogP ≤ 5	0.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride?

The IUPAC name of (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride (CID 24835936) is (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride.

What is the SMILES notation for (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride?

The canonical SMILES for (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride is CO[C@@H](C)[C@](O)(C(=O)OCC1=CCN2CCC(O)C12)C(C)C.Cl.

What is the InChIKey of (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride?

The InChIKey is ZSJIZRCLHQYANR-UHWOLIGHSA-N. The full InChI is InChI=1S/C16H27NO5.ClH/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17;/h5,10-11,13-14,18,20H,6-9H2,1-4H3;1H/t11-,13?,14?,16-;/m0./s1.

What are the key properties of (7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride?

(7-hydroxy-5,6,7,8-tetrahydro-3H-pyrrolizin-1-yl)methyl (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride has a molecular weight of 349.86 g/mol, XLogP of 0.75, 6 rotatable bonds, 2 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 (2S)-2-hydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate;hydrochloride is sourced from PubChem (CID 24835936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).