methyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate

C12H23NO3 — CID 106003667

IUPACmethyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1CCCCOC(C)C
InChIInChI=1S/C12H23NO3/c1-10(2)16-9-5-4-7-13-8-6-11(13)12(14)15-3/h10-11H,4-9H2,1-3H3
InChIKeyGZAGKKICBUJUJV-UHFFFAOYSA-N
MW229.32 g/mol
LogP1.44
Rot. Bonds7

About methyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate

methyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate (PubChem CID 106003667) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is methyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate
PubChem CID106003667
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Namemethyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate
SMILESCOC(=O)C1CCN1CCCCOC(C)C
InChIInChI=1S/C12H23NO3/c1-10(2)16-9-5-4-7-13-8-6-11(13)12(14)15-3/h10-11H,4-9H2,1-3H3
InChIKeyGZAGKKICBUJUJV-UHFFFAOYSA-N
XLogP1.44
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate?
The IUPAC name of methyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate (CID 106003667) is methyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate.
What is the SMILES notation for methyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate?
The canonical SMILES for methyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate is COC(=O)C1CCN1CCCCOC(C)C.
What is the InChIKey of methyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate?
The InChIKey is GZAGKKICBUJUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO3/c1-10(2)16-9-5-4-7-13-8-6-11(13)12(14)15-3/h10-11H,4-9H2,1-3H3.
What are the key properties of methyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate?
methyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate has a molecular weight of 229.32 g/mol, XLogP of 1.44, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-propan-2-yloxybutyl)azetidine-2-carboxylate is sourced from PubChem (CID 106003667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).