tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate

C19H26ClF2N3O2 — CID 90067487

IUPACtert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Cl)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C19H26ClF2N3O2/c1-18(2,3)27-17(26)24-7-4-13(5-8-24)14-10-15(20)23-16(11-14)25-9-6-19(21,22)12-25/h10-11,13H,4-9,12H2,1-3H3
InChIKeyJKPXXPURPZTTQK-UHFFFAOYSA-N
MW401.89 g/mol
LogP4.69
Rot. Bonds2

About tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate

tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate (PubChem CID 90067487) has the molecular formula C19H26ClF2N3O2 and a molecular weight of 401.89 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate
PubChem CID90067487
Molecular FormulaC19H26ClF2N3O2
Molecular Weight401.89 g/mol
Exact Mass401.17
IUPAC Nametert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2cc(Cl)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C19H26ClF2N3O2/c1-18(2,3)27-17(26)24-7-4-13(5-8-24)14-10-15(20)23-16(11-14)25-9-6-19(21,22)12-25/h10-11,13H,4-9,12H2,1-3H3
InChIKeyJKPXXPURPZTTQK-UHFFFAOYSA-N
XLogP4.69
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.89
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate (CID 90067487) is tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(Cl)nc(N3CCC(F)(F)C3)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate?
The InChIKey is JKPXXPURPZTTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClF2N3O2/c1-18(2,3)27-17(26)24-7-4-13(5-8-24)14-10-15(20)23-16(11-14)25-9-6-19(21,22)12-25/h10-11,13H,4-9,12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate?
tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate has a molecular weight of 401.89 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-chloro-6-(3,3-difluoropyrrolidin-1-yl)-4-pyridinyl]piperidine-1-carboxylate is sourced from PubChem (CID 90067487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).