tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate

C12H22F2N2O3 — CID 103083084

IUPACtert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCCOCC(F)F)C1
InChIInChI=1S/C12H22F2N2O3/c1-12(2,3)19-11(17)16-6-9(7-16)15-4-5-18-8-10(13)14/h9-10,15H,4-8H2,1-3H3
InChIKeyNGVPSUCSPULWER-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.48
Rot. Bonds6

About tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate

tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate (PubChem CID 103083084) has the molecular formula C12H22F2N2O3 and a molecular weight of 280.31 g/mol. Its IUPAC name is tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate
PubChem CID103083084
Molecular FormulaC12H22F2N2O3
Molecular Weight280.31 g/mol
Exact Mass280.16
IUPAC Nametert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(NCCOCC(F)F)C1
InChIInChI=1S/C12H22F2N2O3/c1-12(2,3)19-11(17)16-6-9(7-16)15-4-5-18-8-10(13)14/h9-10,15H,4-8H2,1-3H3
InChIKeyNGVPSUCSPULWER-UHFFFAOYSA-N
XLogP1.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(3-aminopropylamino)azetidine-1-carboxylate
CID 63303270
tert-butyl 3-(2-acetamidoethylamino)azetidine-1-carboxylate
CID 63302878
tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
CID 63421387
tert-butyl 3-[2-(diethylamino)ethylamino]azetidine-1-carboxylate
CID 63302669
tert-butyl 3-(2-cyclopentylethylamino)azetidine-1-carboxylate
CID 63302686
tert-butyl 3-[2-(3-hydroxypropylsulfanyl)ethylamino]azetidine-1-carboxylate
CID 102672027
tert-butyl 3-[2-(2-amino-2-oxoethoxy)ethylamino]pyrrolidine-1-carboxylate
CID 106235434
tert-butyl 3-(2-pyrrolidin-1-ylethylamino)azetidine-1-carboxylate
CID 63303169
tert-butyl 3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]azetidine-1-carboxylate
CID 67392129
tert-butyl 3-[2-[ethyl(methyl)amino]ethylamino]azetidine-1-carboxylate
CID 63302739
tert-butyl 3-[2-(4-hydroxyphenyl)ethylamino]azetidine-1-carboxylate
CID 63302690
tert-butyl 3-(6-methylsulfanylhexylamino)azetidine-1-carboxylate
CID 102672980

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate (CID 103083084) is tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(NCCOCC(F)F)C1.
What is the InChIKey of tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate?
The InChIKey is NGVPSUCSPULWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O3/c1-12(2,3)19-11(17)16-6-9(7-16)15-4-5-18-8-10(13)14/h9-10,15H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate?
tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate has a molecular weight of 280.31 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate is sourced from PubChem (CID 103083084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).