butyl 3-(hydroxymethyl)azetidine-1-carboxylate

C9H17NO3 — CID 69261484

IUPACbutyl 3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(CO)C1
InChIInChI=1S/C9H17NO3/c1-2-3-4-13-9(12)10-5-8(6-10)7-11/h8,11H,2-7H2,1H3
InChIKeyCBDOAGBUPBIUNL-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.85
Rot. Bonds4

About butyl 3-(hydroxymethyl)azetidine-1-carboxylate

butyl 3-(hydroxymethyl)azetidine-1-carboxylate (PubChem CID 69261484) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is butyl 3-(hydroxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(hydroxymethyl)azetidine-1-carboxylate
PubChem CID69261484
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Namebutyl 3-(hydroxymethyl)azetidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(CO)C1
InChIInChI=1S/C9H17NO3/c1-2-3-4-13-9(12)10-5-8(6-10)7-11/h8,11H,2-7H2,1H3
InChIKeyCBDOAGBUPBIUNL-UHFFFAOYSA-N
XLogP0.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.85
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-aminoazetidine-1-carboxylate
CID 68600726
butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate
CID 175776423
butyl 3-propanoylazetidine-1-carboxylate
CID 150696398
butyl aziridine-1-carboxylate
CID 12641
butyl 3-ethynylazetidine-1-carboxylate
CID 155738095
butyl 3-carboxyoxyazetidine-1-carboxylate
CID 91094866
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate
CID 67695311
butyl (3S,5R)-3-fluoro-5-hydroxypiperidine-1-carboxylate
CID 175776424
butyl 4-bromopiperidine-1-carboxylate
CID 21219163
butyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 137371260

Frequently Asked Questions

What is the IUPAC name of butyl 3-(hydroxymethyl)azetidine-1-carboxylate?
The IUPAC name of butyl 3-(hydroxymethyl)azetidine-1-carboxylate (CID 69261484) is butyl 3-(hydroxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for butyl 3-(hydroxymethyl)azetidine-1-carboxylate?
The canonical SMILES for butyl 3-(hydroxymethyl)azetidine-1-carboxylate is CCCCOC(=O)N1CC(CO)C1.
What is the InChIKey of butyl 3-(hydroxymethyl)azetidine-1-carboxylate?
The InChIKey is CBDOAGBUPBIUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-2-3-4-13-9(12)10-5-8(6-10)7-11/h8,11H,2-7H2,1H3.
What are the key properties of butyl 3-(hydroxymethyl)azetidine-1-carboxylate?
butyl 3-(hydroxymethyl)azetidine-1-carboxylate has a molecular weight of 187.24 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(hydroxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 69261484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).