tert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate

C12H20F3NO3 — CID 118481528

IUPACtert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COCCC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)19-10(17)16-6-9(7-16)8-18-5-4-12(13,14)15/h9H,4-8H2,1-3H3
InChIKeyZKPICCVDNUPKAS-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate

tert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate (PubChem CID 118481528) has the molecular formula C12H20F3NO3 and a molecular weight of 283.29 g/mol. Its IUPAC name is tert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate
PubChem CID118481528
Molecular FormulaC12H20F3NO3
Molecular Weight283.29 g/mol
Exact Mass283.14
IUPAC Nametert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(COCCC(F)(F)F)C1
InChIInChI=1S/C12H20F3NO3/c1-11(2,3)19-10(17)16-6-9(7-16)8-18-5-4-12(13,14)15/h9H,4-8H2,1-3H3
InChIKeyZKPICCVDNUPKAS-UHFFFAOYSA-N
XLogP2.82
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Boc-3-fluoro-3-methylazetidine
CID 55271007
Tert-butyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 90425161
Tert-butyl 3-(difluoromethyl)-3-(hydroxymethyl)azetidine-1-carboxylate
CID 137347566
Tert-butyl 3-(difluoromethyl)azetidine-1-carboxylate
CID 58043108
Tert-butyl 3-(trifluoromethyl)azetidine-1-carboxylate
CID 132602940
Tert-butyl 3-(2,2-difluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 165621688
Tert-butyl 3-[2-(trifluoromethoxy)ethyl]azetidine-1-carboxylate
CID 176438190
Tert-butyl 3,3-difluoroazetidine-1-carboxylate
CID 58394876
Tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate
CID 71258444
Tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate
CID 76850196
tert-Butyl 3-fluoro-3-(fluoromethyl)azetidine-1-carboxylate
CID 89861673
Tert-butyl 3-(2,2-difluoroethoxy)azetidine-1-carboxylate
CID 90289272

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate (CID 118481528) is tert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(COCCC(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate?
The InChIKey is ZKPICCVDNUPKAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO3/c1-11(2,3)19-10(17)16-6-9(7-16)8-18-5-4-12(13,14)15/h9H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate?
tert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate has a molecular weight of 283.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate is sourced from PubChem (CID 118481528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).