butyl 3-methylazetidine-3-carboxylate

C9H17NO2 — CID 174909685

IUPACbutyl 3-methylazetidine-3-carboxylate
SMILESCCCCOC(=O)C1(C)CNC1
InChIInChI=1S/C9H17NO2/c1-3-4-5-12-8(11)9(2)6-10-7-9/h10H,3-7H2,1-2H3
InChIKeyUFSUBMMRRWXJBF-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.94
Rot. Bonds4

About butyl 3-methylazetidine-3-carboxylate

butyl 3-methylazetidine-3-carboxylate (PubChem CID 174909685) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is butyl 3-methylazetidine-3-carboxylate.

Molecular Properties

Compound Namebutyl 3-methylazetidine-3-carboxylate
PubChem CID174909685
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Namebutyl 3-methylazetidine-3-carboxylate
SMILESCCCCOC(=O)C1(C)CNC1
InChIInChI=1S/C9H17NO2/c1-3-4-5-12-8(11)9(2)6-10-7-9/h10H,3-7H2,1-2H3
InChIKeyUFSUBMMRRWXJBF-UHFFFAOYSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-methylpyrrolidine-3-carboxylate
CID 63145158
propyl 3-methylpyrrolidine-3-carboxylate
CID 63145112
butyl 2-(3-methylazetidin-3-yl)oxyacetate
CID 102658378
hexyl 4-methyldithiolane-4-carboxylate
CID 45111591
3-butoxycarbonyl-3-methyl-5-oxopiperidine-1-carboxylic acid
CID 174746287
butyl 1-bromo-2,2,3,3-tetramethylcyclopropane-1-carboxylate
CID 11300360
octadecyl 4-amino-2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 22766540
butyl 4-methyl-1-(1-methylpiperidin-4-yl)piperidine-4-carboxylate
CID 58136116
butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
CID 175936320
tributyl pyrrolidine-1,2,2-tricarboxylate
CID 141414902
CID 159701402
CID 159701402
CID 87429945
CID 87429945

Frequently Asked Questions

What is the IUPAC name of butyl 3-methylazetidine-3-carboxylate?
The IUPAC name of butyl 3-methylazetidine-3-carboxylate (CID 174909685) is butyl 3-methylazetidine-3-carboxylate.
What is the SMILES notation for butyl 3-methylazetidine-3-carboxylate?
The canonical SMILES for butyl 3-methylazetidine-3-carboxylate is CCCCOC(=O)C1(C)CNC1.
What is the InChIKey of butyl 3-methylazetidine-3-carboxylate?
The InChIKey is UFSUBMMRRWXJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-3-4-5-12-8(11)9(2)6-10-7-9/h10H,3-7H2,1-2H3.
What are the key properties of butyl 3-methylazetidine-3-carboxylate?
butyl 3-methylazetidine-3-carboxylate has a molecular weight of 171.24 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-methylazetidine-3-carboxylate is sourced from PubChem (CID 174909685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).