benzyl 3-(difluoromethoxy)azetidine-1-carboxylate

C12H13F2NO3 — CID 130881488

IUPACbenzyl 3-(difluoromethoxy)azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(OC(F)F)C1
InChIInChI=1S/C12H13F2NO3/c13-11(14)18-10-6-15(7-10)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKeyPCFXNXDAGFUKHH-UHFFFAOYSA-N
MW257.24 g/mol
LogP2.25
Rot. Bonds4

About benzyl 3-(difluoromethoxy)azetidine-1-carboxylate

benzyl 3-(difluoromethoxy)azetidine-1-carboxylate (PubChem CID 130881488) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is benzyl 3-(difluoromethoxy)azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(difluoromethoxy)azetidine-1-carboxylate
PubChem CID130881488
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Namebenzyl 3-(difluoromethoxy)azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(OC(F)F)C1
InChIInChI=1S/C12H13F2NO3/c13-11(14)18-10-6-15(7-10)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKeyPCFXNXDAGFUKHH-UHFFFAOYSA-N
XLogP2.25
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Benzyl 3-oxoazetidine-1-carboxylate
CID 10632047
Benzyl 5,6-dihydropyridine-1(2H)-carboxylate
CID 11458613
N-Cbz-N-methyl-2-aminoethanol
CID 13279869
Benzyl 3-iodoazetidine-1-carboxylate
CID 16244498
Benzyl azetidine-1-carboxylate
CID 57241450
Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate
CID 15197579
3-Methyl-5-phenyl-1,3-oxazolidin-2-one
CID 535587
Benzyl 3-hydroxyazetidine-1-carboxylate
CID 10081755
Benzyl 3-bromoazetidine-1-carboxylate
CID 16244497
3-Hydroxymethyl-azetidine-1-carboxylic acid benzyl ester
CID 44829117
Benzyl 3-cyanoazetidine-1-carboxylate
CID 45072501
Benzyl 3-(methanesulfonyloxy)azetidine-1-carboxylate
CID 54594194

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(difluoromethoxy)azetidine-1-carboxylate?
The IUPAC name of benzyl 3-(difluoromethoxy)azetidine-1-carboxylate (CID 130881488) is benzyl 3-(difluoromethoxy)azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(difluoromethoxy)azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-(difluoromethoxy)azetidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(OC(F)F)C1.
What is the InChIKey of benzyl 3-(difluoromethoxy)azetidine-1-carboxylate?
The InChIKey is PCFXNXDAGFUKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-11(14)18-10-6-15(7-10)12(16)17-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2.
What are the key properties of benzyl 3-(difluoromethoxy)azetidine-1-carboxylate?
benzyl 3-(difluoromethoxy)azetidine-1-carboxylate has a molecular weight of 257.24 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(difluoromethoxy)azetidine-1-carboxylate is sourced from PubChem (CID 130881488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).