tert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate

C22H25ClF2N2O3 — CID 140879653

IUPACtert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2cccc(OCc3ccc(Cl)cc3F)n2)[C@@H](F)C1
InChIInChI=1S/C22H25ClF2N2O3/c1-22(2,3)30-21(28)27-10-9-16(18(25)12-27)19-5-4-6-20(26-19)29-13-14-7-8-15(23)11-17(14)24/h4-8,11,16,18H,9-10,12-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyCBCQNNJBKMKMLC-WMZOPIPTSA-N
MW438.90 g/mol
LogP5.52
Rot. Bonds4

About tert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 140879653) has the molecular formula C22H25ClF2N2O3 and a molecular weight of 438.90 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate
PubChem CID140879653
Molecular FormulaC22H25ClF2N2O3
Molecular Weight438.90 g/mol
Exact Mass438.15
IUPAC Nametert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2cccc(OCc3ccc(Cl)cc3F)n2)[C@@H](F)C1
InChIInChI=1S/C22H25ClF2N2O3/c1-22(2,3)30-21(28)27-10-9-16(18(25)12-27)19-5-4-6-20(26-19)29-13-14-7-8-15(23)11-17(14)24/h4-8,11,16,18H,9-10,12-13H2,1-3H3/t16-,18-/m0/s1
InChIKeyCBCQNNJBKMKMLC-WMZOPIPTSA-N
XLogP5.52
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.90
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate (CID 140879653) is tert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](c2cccc(OCc3ccc(Cl)cc3F)n2)[C@@H](F)C1.
What is the InChIKey of tert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is CBCQNNJBKMKMLC-WMZOPIPTSA-N. The full InChI is InChI=1S/C22H25ClF2N2O3/c1-22(2,3)30-21(28)27-10-9-16(18(25)12-27)19-5-4-6-20(26-19)29-13-14-7-8-15(23)11-17(14)24/h4-8,11,16,18H,9-10,12-13H2,1-3H3/t16-,18-/m0/s1.
What are the key properties of tert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 438.90 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 140879653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).