tert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate

C16H27F2N3O3 — CID 49069691

IUPACtert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C16H27F2N3O3/c1-16(2,3)24-15(23)21-6-4-5-12(21)14(22)20-9-7-19(8-10-20)11-13(17)18/h12-13H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyDKHSDDSBEHRKNJ-LBPRGKRZSA-N
MW347.41 g/mol
LogP1.80
Rot. Bonds3

About tert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 49069691) has the molecular formula C16H27F2N3O3 and a molecular weight of 347.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
PubChem CID49069691
Molecular FormulaC16H27F2N3O3
Molecular Weight347.41 g/mol
Exact Mass347.20
IUPAC Nametert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(CC(F)F)CC1
InChIInChI=1S/C16H27F2N3O3/c1-16(2,3)24-15(23)21-6-4-5-12(21)14(22)20-9-7-19(8-10-20)11-13(17)18/h12-13H,4-11H2,1-3H3/t12-/m0/s1
InChIKeyDKHSDDSBEHRKNJ-LBPRGKRZSA-N
XLogP1.80
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate (CID 49069691) is tert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCN(CC(F)F)CC1.
What is the InChIKey of tert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is DKHSDDSBEHRKNJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27F2N3O3/c1-16(2,3)24-15(23)21-6-4-5-12(21)14(22)20-9-7-19(8-10-20)11-13(17)18/h12-13H,4-11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 1.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 49069691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).