cyclopropylmethyl azetidine-1-carboperoxoate

C8H13NO3 — CID 140776704

IUPACcyclopropylmethyl azetidine-1-carboperoxoate
SMILESO=C(OOCC1CC1)N1CCC1
InChIInChI=1S/C8H13NO3/c10-8(9-4-1-5-9)12-11-6-7-2-3-7/h7H,1-6H2
InChIKeyBIYUMJHAEUJOPR-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.17
Rot. Bonds3

About cyclopropylmethyl azetidine-1-carboperoxoate

cyclopropylmethyl azetidine-1-carboperoxoate (PubChem CID 140776704) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is cyclopropylmethyl azetidine-1-carboperoxoate.

Molecular Properties

Compound Namecyclopropylmethyl azetidine-1-carboperoxoate
PubChem CID140776704
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namecyclopropylmethyl azetidine-1-carboperoxoate
SMILESO=C(OOCC1CC1)N1CCC1
InChIInChI=1S/C8H13NO3/c10-8(9-4-1-5-9)12-11-6-7-2-3-7/h7H,1-6H2
InChIKeyBIYUMJHAEUJOPR-UHFFFAOYSA-N
XLogP1.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

cyclohexylmethyl pyrrolidine-1-carboxylate
CID 85230627
propyl piperidine-1-carboperoxoate
CID 140533006
2-cyclopropylethyl piperidine-1-carboxylate
CID 142778075
(cyclopropylmethylamino) piperidine-1-carboxylate
CID 142606376
ethyl azetidine-1-carboxylate
CID 14088501
cyclohexylmethyl 4-methylpiperazine-1-carboxylate
CID 71187962
tert-butyl 4-(piperidin-1-yloxymethyl)piperidine-1-carboxylate
CID 175363722
1-[3-(cyclopropylmethoxy)piperidin-1-yl]ethanone;ethane
CID 157038041
N-[3-(cyclopropylmethoxy)propyl]pyrrolidine-1-carboxamide
CID 52572173
(3-aminocyclobutyl) pyrrolidine-1-carboxylate
CID 79346584
cyclobutylmethyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129356038
tert-butyl 3-(piperidine-1-carbonylperoxy)propanoate
CID 170760426

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl azetidine-1-carboperoxoate?
The IUPAC name of cyclopropylmethyl azetidine-1-carboperoxoate (CID 140776704) is cyclopropylmethyl azetidine-1-carboperoxoate.
What is the SMILES notation for cyclopropylmethyl azetidine-1-carboperoxoate?
The canonical SMILES for cyclopropylmethyl azetidine-1-carboperoxoate is O=C(OOCC1CC1)N1CCC1.
What is the InChIKey of cyclopropylmethyl azetidine-1-carboperoxoate?
The InChIKey is BIYUMJHAEUJOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c10-8(9-4-1-5-9)12-11-6-7-2-3-7/h7H,1-6H2.
What are the key properties of cyclopropylmethyl azetidine-1-carboperoxoate?
cyclopropylmethyl azetidine-1-carboperoxoate has a molecular weight of 171.20 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl azetidine-1-carboperoxoate is sourced from PubChem (CID 140776704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).