2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine

C11H21N3O2 — CID 97184453

IUPAC2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine
SMILESNC(N)=NC[C@H]1COC2(CCCCCC2)O1
InChIInChI=1S/C11H21N3O2/c12-10(13)14-7-9-8-15-11(16-9)5-3-1-2-4-6-11/h9H,1-8H2,(H4,12,13,14)/t9-/m0/s1
InChIKeyLLTTXPQVCIGSAJ-VIFPVBQESA-N
MW227.31 g/mol
LogP0.73
Rot. Bonds2

About 2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine

2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine (PubChem CID 97184453) has the molecular formula C11H21N3O2 and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine
PubChem CID97184453
Molecular FormulaC11H21N3O2
Molecular Weight227.31 g/mol
Exact Mass227.16
IUPAC Name2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine
SMILESNC(N)=NC[C@H]1COC2(CCCCCC2)O1
InChIInChI=1S/C11H21N3O2/c12-10(13)14-7-9-8-15-11(16-9)5-3-1-2-4-6-11/h9H,1-8H2,(H4,12,13,14)/t9-/m0/s1
InChIKeyLLTTXPQVCIGSAJ-VIFPVBQESA-N
XLogP0.73
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine?
The IUPAC name of 2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine (CID 97184453) is 2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine.
What is the SMILES notation for 2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine?
The canonical SMILES for 2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine is NC(N)=NC[C@H]1COC2(CCCCCC2)O1.
What is the InChIKey of 2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine?
The InChIKey is LLTTXPQVCIGSAJ-VIFPVBQESA-N. The full InChI is InChI=1S/C11H21N3O2/c12-10(13)14-7-9-8-15-11(16-9)5-3-1-2-4-6-11/h9H,1-8H2,(H4,12,13,14)/t9-/m0/s1.
What are the key properties of 2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine?
2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine has a molecular weight of 227.31 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1,4-dioxaspiro[4.6]undecan-3-yl]methyl]guanidine is sourced from PubChem (CID 97184453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).