(1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol

C20H38N2O — CID 95216595

IUPAC(1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol
SMILESCC(C)C[C@H](O)C1CCN(C2CCC3(CCNCC3)CC2)CC1
InChIInChI=1S/C20H38N2O/c1-16(2)15-19(23)17-5-13-22(14-6-17)18-3-7-20(8-4-18)9-11-21-12-10-20/h16-19,21,23H,3-15H2,1-2H3/t19-/m0/s1
InChIKeyCCIOYGFKQLQDDX-IBGZPJMESA-N
MW322.54 g/mol
LogP3.42
Rot. Bonds4

About (1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol

(1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol (PubChem CID 95216595) has the molecular formula C20H38N2O and a molecular weight of 322.54 g/mol. Its IUPAC name is (1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name(1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol
PubChem CID95216595
Molecular FormulaC20H38N2O
Molecular Weight322.54 g/mol
Exact Mass322.30
IUPAC Name(1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol
SMILESCC(C)C[C@H](O)C1CCN(C2CCC3(CCNCC3)CC2)CC1
InChIInChI=1S/C20H38N2O/c1-16(2)15-19(23)17-5-13-22(14-6-17)18-3-7-20(8-4-18)9-11-21-12-10-20/h16-19,21,23H,3-15H2,1-2H3/t19-/m0/s1
InChIKeyCCIOYGFKQLQDDX-IBGZPJMESA-N
XLogP3.42
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol?
The IUPAC name of (1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol (CID 95216595) is (1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol.
What is the SMILES notation for (1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol?
The canonical SMILES for (1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol is CC(C)C[C@H](O)C1CCN(C2CCC3(CCNCC3)CC2)CC1.
What is the InChIKey of (1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol?
The InChIKey is CCIOYGFKQLQDDX-IBGZPJMESA-N. The full InChI is InChI=1S/C20H38N2O/c1-16(2)15-19(23)17-5-13-22(14-6-17)18-3-7-20(8-4-18)9-11-21-12-10-20/h16-19,21,23H,3-15H2,1-2H3/t19-/m0/s1.
What are the key properties of (1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol?
(1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol has a molecular weight of 322.54 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[1-(3-azaspiro[5.5]undecan-9-yl)piperidin-4-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 95216595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).