tert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate

C18H30F2N2O3 — CID 58394461

IUPACtert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)C1CCN(C(=O)[C@@H]2CC(F)(F)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30F2N2O3/c1-12(2)13-6-8-21(9-7-13)15(23)14-10-18(19,20)11-22(14)16(24)25-17(3,4)5/h12-14H,6-11H2,1-5H3/t14-/m0/s1
InChIKeyILIXHHXQMRLKTJ-AWEZNQCLSA-N
MW360.45 g/mol
LogP3.53
Rot. Bonds2

About tert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 58394461) has the molecular formula C18H30F2N2O3 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID58394461
Molecular FormulaC18H30F2N2O3
Molecular Weight360.45 g/mol
Exact Mass360.22
IUPAC Nametert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)C1CCN(C(=O)[C@@H]2CC(F)(F)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30F2N2O3/c1-12(2)13-6-8-21(9-7-13)15(23)14-10-18(19,20)11-22(14)16(24)25-17(3,4)5/h12-14H,6-11H2,1-5H3/t14-/m0/s1
InChIKeyILIXHHXQMRLKTJ-AWEZNQCLSA-N
XLogP3.53
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate (CID 58394461) is tert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate is CC(C)C1CCN(C(=O)[C@@H]2CC(F)(F)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is ILIXHHXQMRLKTJ-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H30F2N2O3/c1-12(2)13-6-8-21(9-7-13)15(23)14-10-18(19,20)11-22(14)16(24)25-17(3,4)5/h12-14H,6-11H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4,4-difluoro-2-(4-propan-2-ylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58394461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).