1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine

C13H23N3O — CID 122126043

IUPAC1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESN/C(=N\CC1CCCO1)N[C@@H]1C[C@H]1C1CCC1
InChIInChI=1S/C13H23N3O/c14-13(15-8-10-5-2-6-17-10)16-12-7-11(12)9-3-1-4-9/h9-12H,1-8H2,(H3,14,15,16)/t10?,11-,12+/m0/s1
InChIKeyQPPAWEXCXWGWLM-GLXQMMQGSA-N
MW237.35 g/mol
LogP1.26
Rot. Bonds4

About 1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine

1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine (PubChem CID 122126043) has the molecular formula C13H23N3O and a molecular weight of 237.35 g/mol. Its IUPAC name is 1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine
PubChem CID122126043
Molecular FormulaC13H23N3O
Molecular Weight237.35 g/mol
Exact Mass237.18
IUPAC Name1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine
SMILESN/C(=N\CC1CCCO1)N[C@@H]1C[C@H]1C1CCC1
InChIInChI=1S/C13H23N3O/c14-13(15-8-10-5-2-6-17-10)16-12-7-11(12)9-3-1-4-9/h9-12H,1-8H2,(H3,14,15,16)/t10?,11-,12+/m0/s1
InChIKeyQPPAWEXCXWGWLM-GLXQMMQGSA-N
XLogP1.26
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(cyclobutylmethyl)guanidine
CID 122126105
2-(oxolan-2-ylmethyl)-1-(2-propylcyclopropyl)guanidine;hydroiodide
CID 111478634
1-(3,3-difluorocyclobutyl)-2-(oxolan-2-ylmethyl)guanidine
CID 120514514
2-(oxolan-2-ylmethyl)-1-spiro[2.2]pentan-2-ylguanidine;hydroiodide
CID 122125944
2-(oxolan-2-ylmethyl)-1-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclopentane]-6-ylguanidine;hydroiodide
CID 109394149
1-(2-cyclohexylcyclopropyl)-2-propylguanidine;hydroiodide
CID 111820037
N-[3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 111752321
1-(3,4-dihydro-2H-chromen-4-yl)-2-(oxolan-2-ylmethyl)guanidine
CID 110913382
1-(2-cyclohexylcyclopropyl)-2-(3-ethoxypropyl)guanidine;hydroiodide
CID 111819995
N-cyclohexyl-3-[[N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]propanamide
CID 110917892
2-(oxolan-2-ylmethyl)-1-[3-[3-(trifluoromethyl)phenyl]cyclobutyl]guanidine
CID 122082572
1-[2-(4-hydroxyoxan-4-yl)ethyl]-2-(oxolan-2-ylmethyl)guanidine
CID 120973129

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine?
The IUPAC name of 1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine (CID 122126043) is 1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine.
What is the SMILES notation for 1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine?
The canonical SMILES for 1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine is N/C(=N\CC1CCCO1)N[C@@H]1C[C@H]1C1CCC1.
What is the InChIKey of 1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine?
The InChIKey is QPPAWEXCXWGWLM-GLXQMMQGSA-N. The full InChI is InChI=1S/C13H23N3O/c14-13(15-8-10-5-2-6-17-10)16-12-7-11(12)9-3-1-4-9/h9-12H,1-8H2,(H3,14,15,16)/t10?,11-,12+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine?
1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine has a molecular weight of 237.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-cyclobutylcyclopropyl]-2-(oxolan-2-ylmethyl)guanidine is sourced from PubChem (CID 122126043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).