tert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate

C12H21F2N3O3 — CID 126817162

IUPACtert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate
SMILESCN(CC(F)F)C(=O)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21F2N3O3/c1-12(2,3)20-11(19)17-5-8(6-17)15-10(18)16(4)7-9(13)14/h8-9H,5-7H2,1-4H3,(H,15,18)
InChIKeyWBXHDJRJEMIVRC-UHFFFAOYSA-N
MW293.31 g/mol
LogP1.51
Rot. Bonds3

About tert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate

tert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate (PubChem CID 126817162) has the molecular formula C12H21F2N3O3 and a molecular weight of 293.31 g/mol. Its IUPAC name is tert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate
PubChem CID126817162
Molecular FormulaC12H21F2N3O3
Molecular Weight293.31 g/mol
Exact Mass293.16
IUPAC Nametert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate
SMILESCN(CC(F)F)C(=O)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21F2N3O3/c1-12(2,3)20-11(19)17-5-8(6-17)15-10(18)16(4)7-9(13)14/h8-9H,5-7H2,1-4H3,(H,15,18)
InChIKeyWBXHDJRJEMIVRC-UHFFFAOYSA-N
XLogP1.51
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.31
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[[ethyl(methyl)carbamoyl]amino]piperidine-1-carboxylate
CID 126812951
tert-butyl (3S)-3-(dimethylcarbamoylamino)pyrrolidine-1-carboxylate
CID 129379096
tert-butyl 3-[2-(2,2-difluoroethoxy)ethylamino]azetidine-1-carboxylate
CID 103083084
tert-butyl 3-[(4-amino-2-hydroxybutanoyl)amino]azetidine-1-carboxylate
CID 18699828
tert-butyl 3-(heptan-4-ylamino)azetidine-1-carboxylate
CID 107241913
tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 75447651
tert-butyl 3-(prop-2-ynoxyamino)azetidine-1-carboxylate
CID 131181510
tert-butyl 3-(7-methyloctylamino)azetidine-1-carboxylate
CID 63421387
tert-butyl 3-[2-[ethyl(methyl)amino]ethylamino]azetidine-1-carboxylate
CID 63302739
tert-butyl 3-(hex-1-yn-3-ylamino)azetidine-1-carboxylate
CID 106226951
tert-butyl 3-[[(2R,3S)-2-methyl-3-methylsulfonylbutanoyl]amino]azetidine-1-carboxylate
CID 100729600
tert-butyl 3-(2-ethylbutanoylamino)pyrrolidine-1-carboxylate;ethane
CID 145162230

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate (CID 126817162) is tert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate is CN(CC(F)F)C(=O)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate?
The InChIKey is WBXHDJRJEMIVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2N3O3/c1-12(2,3)20-11(19)17-5-8(6-17)15-10(18)16(4)7-9(13)14/h8-9H,5-7H2,1-4H3,(H,15,18).
What are the key properties of tert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate has a molecular weight of 293.31 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2,2-difluoroethyl(methyl)carbamoyl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 126817162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).