2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine

C10H19N3O2 — CID 45356255

IUPAC2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine
SMILESNC(N)=NC[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/t8-/m0/s1
InChIKeyHPBNRIOWIXYZFK-QMMMGPOBSA-N
MW213.28 g/mol
LogP0.34
Rot. Bonds2

About 2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine

2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine (PubChem CID 45356255) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine
PubChem CID45356255
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Name2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine
SMILESNC(N)=NC[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/t8-/m0/s1
InChIKeyHPBNRIOWIXYZFK-QMMMGPOBSA-N
XLogP0.34
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.34
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[4.5]decan-3-yl]methyl]guanidine?
The IUPAC name of 2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine (CID 45356255) is 2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine.
What is the SMILES notation for 2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine?
The canonical SMILES for 2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine is NC(N)=NC[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of 2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine?
The InChIKey is HPBNRIOWIXYZFK-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H19N3O2/c11-9(12)13-6-8-7-14-10(15-8)4-2-1-3-5-10/h8H,1-7H2,(H4,11,12,13)/t8-/m0/s1.
What are the key properties of 2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine?
2-[[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]methyl]guanidine has a molecular weight of 213.28 g/mol, XLogP of 0.34, 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[4.5]decan-3-yl]methyl]guanidine is sourced from PubChem (CID 45356255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).