[(5S)-4-azaspiro[2.4]heptan-5-yl]methanol;[(5S)-4-benzyl-4-azaspiro[2.4]heptan-5-yl]methanol;hydrochloride

C₂₁H₃₃ClN₂O₂ — CID 158701553

About [(5S)-4-azaspiro[2.4]heptan-5-yl]methanol;[(5S)-4-benzyl-4-azaspiro[2.4]heptan-5-yl]methanol;hydrochloride

[(5S)-4-azaspiro[2.4]heptan-5-yl]methanol;[(5S)-4-benzyl-4-azaspiro[2.4]heptan-5-yl]methanol;hydrochloride (PubChem CID 158701553) has the molecular formula C₂₁H₃₃ClN₂O₂ and a molecular weight of 380.96 g/mol. Its IUPAC name is [(5S)-4-azaspiro[2.4]heptan-5-yl]methanol;[(5S)-4-benzyl-4-azaspiro[2.4]heptan-5-yl]methanol;hydrochloride.

Molecular Properties

• Compound Name: [(5S)-4-azaspiro[2.4]heptan-5-yl]methanol;[(5S)-4-benzyl-4-azaspiro[2.4]heptan-5-yl]methanol;hydrochloride
• PubChem CID: 158701553
• Molecular Formula: C₂₁H₃₃ClN₂O₂
• Molecular Weight: 380.96 g/mol
• Exact Mass: 380.22
• IUPAC Name: [(5S)-4-azaspiro[2.4]heptan-5-yl]methanol;[(5S)-4-benzyl-4-azaspiro[2.4]heptan-5-yl]methanol;hydrochloride
• SMILES: Cl.OC[C@@H]1CCC2(CC2)N1.OC[C@@H]1CCC2(CC2)N1Cc1ccccc1
• InChI: InChI=1S/C14H19NO.C7H13NO.ClH/c16-11-13-6-7-14(8-9-14)15(13)10-12-4-2-1-3-5-12;9-5-6-1-2-7(8-6)3-4-7;/h1-5,13,16H,6-11H2;6,8-9H,1-5H2;1H/t13-;6-;/m00./s1
• InChIKey: ZYXMVBUCBOWGAT-YRJIMHMGSA-N
• XLogP: 2.86
• TPSA: 55.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.96
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(5S)-4-azaspiro[2.4]heptan-5-yl]methanol;[(5S)-4-benzyl-4-azaspiro[2.4]heptan-5-yl]methanol;hydrochloride?

The IUPAC name of [(5S)-4-azaspiro[2.4]heptan-5-yl]methanol;[(5S)-4-benzyl-4-azaspiro[2.4]heptan-5-yl]methanol;hydrochloride (CID 158701553) is [(5S)-4-azaspiro[2.4]heptan-5-yl]methanol;[(5S)-4-benzyl-4-azaspiro[2.4]heptan-5-yl]methanol;hydrochloride.

What is the SMILES notation for [(5S)-4-azaspiro[2.4]heptan-5-yl]methanol;[(5S)-4-benzyl-4-azaspiro[2.4]heptan-5-yl]methanol;hydrochloride?

The canonical SMILES for [(5S)-4-azaspiro[2.4]heptan-5-yl]methanol;[(5S)-4-benzyl-4-azaspiro[2.4]heptan-5-yl]methanol;hydrochloride is Cl.OC[C@@H]1CCC2(CC2)N1.OC[C@@H]1CCC2(CC2)N1Cc1ccccc1.

What is the InChIKey of [(5S)-4-azaspiro[2.4]heptan-5-yl]methanol;[(5S)-4-benzyl-4-azaspiro[2.4]heptan-5-yl]methanol;hydrochloride?

The InChIKey is ZYXMVBUCBOWGAT-YRJIMHMGSA-N. The full InChI is InChI=1S/C14H19NO.C7H13NO.ClH/c16-11-13-6-7-14(8-9-14)15(13)10-12-4-2-1-3-5-12;9-5-6-1-2-7(8-6)3-4-7;/h1-5,13,16H,6-11H2;6,8-9H,1-5H2;1H/t13-;6-;/m00./s1.

What are the key properties of [(5S)-4-azaspiro[2.4]heptan-5-yl]methanol;[(5S)-4-benzyl-4-azaspiro[2.4]heptan-5-yl]methanol;hydrochloride?

[(5S)-4-azaspiro[2.4]heptan-5-yl]methanol;[(5S)-4-benzyl-4-azaspiro[2.4]heptan-5-yl]methanol;hydrochloride has a molecular weight of 380.96 g/mol, XLogP of 2.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-4-azaspiro[2.4]heptan-5-yl]methanol;[(5S)-4-benzyl-4-azaspiro[2.4]heptan-5-yl]methanol;hydrochloride is sourced from PubChem (CID 158701553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158701553 — identifiers, structure, computed properties (public domain)

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