tert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate

C13H22F2N2O2 — CID 71305702

IUPACtert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2CNCC2C(F)F)C1
InChIInChI=1S/C13H22F2N2O2/c1-13(2,3)19-12(18)17-6-8(7-17)9-4-16-5-10(9)11(14)15/h8-11,16H,4-7H2,1-3H3
InChIKeyXVOUYPGPZJHZMB-UHFFFAOYSA-N
MW276.33 g/mol
LogP1.95
Rot. Bonds2

About tert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate

tert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate (PubChem CID 71305702) has the molecular formula C13H22F2N2O2 and a molecular weight of 276.33 g/mol. Its IUPAC name is tert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate
PubChem CID71305702
Molecular FormulaC13H22F2N2O2
Molecular Weight276.33 g/mol
Exact Mass276.16
IUPAC Nametert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C2CNCC2C(F)F)C1
InChIInChI=1S/C13H22F2N2O2/c1-13(2,3)19-12(18)17-6-8(7-17)9-4-16-5-10(9)11(14)15/h8-11,16H,4-7H2,1-3H3
InChIKeyXVOUYPGPZJHZMB-UHFFFAOYSA-N
XLogP1.95
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904
tert-butyl 3-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 155893931
ethyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrrolidine-3-carboxylate
CID 71305550
tert-butyl 5,5-difluoro-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 90224767
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3-[2-(hydroxymethyl)cyclopropyl]azetidine-1-carboxylate
CID 130138495
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 9-oxa-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 18540412
tert-butyl (4S,4aS,8aR)-4-propan-2-yl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 59665711

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate (CID 71305702) is tert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C2CNCC2C(F)F)C1.
What is the InChIKey of tert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate?
The InChIKey is XVOUYPGPZJHZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F2N2O2/c1-13(2,3)19-12(18)17-6-8(7-17)9-4-16-5-10(9)11(14)15/h8-11,16H,4-7H2,1-3H3.
What are the key properties of tert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate?
tert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate has a molecular weight of 276.33 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[4-(difluoromethyl)pyrrolidin-3-yl]azetidine-1-carboxylate is sourced from PubChem (CID 71305702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).