tert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate

C16H26F2N2O3 — CID 77444021

IUPACtert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC1CCN(C(=O)C2CC(F)(F)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H26F2N2O3/c1-11-5-7-19(8-6-11)13(21)12-9-16(17,18)10-20(12)14(22)23-15(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyBWTZTRCUARHJGX-UHFFFAOYSA-N
MW332.39 g/mol
LogP2.89
Rot. Bonds1

About tert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 77444021) has the molecular formula C16H26F2N2O3 and a molecular weight of 332.39 g/mol. Its IUPAC name is tert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID77444021
Molecular FormulaC16H26F2N2O3
Molecular Weight332.39 g/mol
Exact Mass332.19
IUPAC Nametert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC1CCN(C(=O)C2CC(F)(F)CN2C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H26F2N2O3/c1-11-5-7-19(8-6-11)13(21)12-9-16(17,18)10-20(12)14(22)23-15(2,3)4/h11-12H,5-10H2,1-4H3
InChIKeyBWTZTRCUARHJGX-UHFFFAOYSA-N
XLogP2.89
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate (CID 77444021) is tert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate is CC1CCN(C(=O)C2CC(F)(F)CN2C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is BWTZTRCUARHJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F2N2O3/c1-11-5-7-19(8-6-11)13(21)12-9-16(17,18)10-20(12)14(22)23-15(2,3)4/h11-12H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 332.39 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-difluoro-2-(4-methylpiperidine-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 77444021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).