butyl 3-ethynylazetidine-1-carboxylate

C10H15NO2 — CID 155738095

IUPACbutyl 3-ethynylazetidine-1-carboxylate
SMILESC#CC1CN(C(=O)OCCCC)C1
InChIInChI=1S/C10H15NO2/c1-3-5-6-13-10(12)11-7-9(4-2)8-11/h2,9H,3,5-8H2,1H3
InChIKeyOXIRMUSZGSHFAA-UHFFFAOYSA-N
MW181.23 g/mol
LogP1.49
Rot. Bonds3

About butyl 3-ethynylazetidine-1-carboxylate

butyl 3-ethynylazetidine-1-carboxylate (PubChem CID 155738095) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is butyl 3-ethynylazetidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-ethynylazetidine-1-carboxylate
PubChem CID155738095
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Namebutyl 3-ethynylazetidine-1-carboxylate
SMILESC#CC1CN(C(=O)OCCCC)C1
InChIInChI=1S/C10H15NO2/c1-3-5-6-13-10(12)11-7-9(4-2)8-11/h2,9H,3,5-8H2,1H3
InChIKeyOXIRMUSZGSHFAA-UHFFFAOYSA-N
XLogP1.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl 3-propanoylazetidine-1-carboxylate
CID 150696398
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl aziridine-1-carboxylate
CID 12641
butyl 3-carboxyoxyazetidine-1-carboxylate
CID 91094866
butyl (3S,5R)-3-fluoro-5-hydroxypiperidine-1-carboxylate
CID 175776424
butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate
CID 175776423
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 3-piperidin-3-yloxyazetidine-1-carboxylate
CID 175720147
butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate
CID 171569332
butyl 4-(4-cyanopiperidin-1-yl)piperidine-1-carboxylate
CID 69057256

Frequently Asked Questions

What is the IUPAC name of butyl 3-ethynylazetidine-1-carboxylate?
The IUPAC name of butyl 3-ethynylazetidine-1-carboxylate (CID 155738095) is butyl 3-ethynylazetidine-1-carboxylate.
What is the SMILES notation for butyl 3-ethynylazetidine-1-carboxylate?
The canonical SMILES for butyl 3-ethynylazetidine-1-carboxylate is C#CC1CN(C(=O)OCCCC)C1.
What is the InChIKey of butyl 3-ethynylazetidine-1-carboxylate?
The InChIKey is OXIRMUSZGSHFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-3-5-6-13-10(12)11-7-9(4-2)8-11/h2,9H,3,5-8H2,1H3.
What are the key properties of butyl 3-ethynylazetidine-1-carboxylate?
butyl 3-ethynylazetidine-1-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-ethynylazetidine-1-carboxylate is sourced from PubChem (CID 155738095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).