2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid

C18H26N2O2 — CID 100639447

IUPAC2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid
SMILESO=C(O)CN1CCN(Cc2ccccc2)C2(CCCCC2)C1
InChIInChI=1S/C18H26N2O2/c21-17(22)14-19-11-12-20(13-16-7-3-1-4-8-16)18(15-19)9-5-2-6-10-18/h1,3-4,7-8H,2,5-6,9-15H2,(H,21,22)
InChIKeyGSGXYAHTNXMKHJ-UHFFFAOYSA-N
MW302.42 g/mol
LogP2.59
Rot. Bonds4

About 2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid

2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid (PubChem CID 100639447) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is 2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid.

Molecular Properties

Compound Name2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid
PubChem CID100639447
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Name2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid
SMILESO=C(O)CN1CCN(Cc2ccccc2)C2(CCCCC2)C1
InChIInChI=1S/C18H26N2O2/c21-17(22)14-19-11-12-20(13-16-7-3-1-4-8-16)18(15-19)9-5-2-6-10-18/h1,3-4,7-8H,2,5-6,9-15H2,(H,21,22)
InChIKeyGSGXYAHTNXMKHJ-UHFFFAOYSA-N
XLogP2.59
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid?
The IUPAC name of 2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid (CID 100639447) is 2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid.
What is the SMILES notation for 2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid?
The canonical SMILES for 2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid is O=C(O)CN1CCN(Cc2ccccc2)C2(CCCCC2)C1.
What is the InChIKey of 2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid?
The InChIKey is GSGXYAHTNXMKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2/c21-17(22)14-19-11-12-20(13-16-7-3-1-4-8-16)18(15-19)9-5-2-6-10-18/h1,3-4,7-8H,2,5-6,9-15H2,(H,21,22).
What are the key properties of 2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid?
2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid has a molecular weight of 302.42 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzyl-1,4-diazaspiro[5.5]undecan-4-yl)acetic acid is sourced from PubChem (CID 100639447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).