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

C21H25ClFN3O3 — CID 169090339

IUPACtert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2cccc(OCc3ccc(Cl)cc3F)n2)C1
InChIInChI=1S/C21H25ClFN3O3/c1-21(2,3)29-20(27)26-10-9-16(12-26)24-18-5-4-6-19(25-18)28-13-14-7-8-15(22)11-17(14)23/h4-8,11,16H,9-10,12-13H2,1-3H3,(H,24,25)/t16-/m1/s1
InChIKeyFZWZHYVQQGTCNH-MRXNPFEDSA-N
MW421.90 g/mol
LogP4.87
Rot. Bonds5

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

tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (PubChem CID 169090339) has the molecular formula C21H25ClFN3O3 and a molecular weight of 421.90 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
PubChem CID169090339
Molecular FormulaC21H25ClFN3O3
Molecular Weight421.90 g/mol
Exact Mass421.16
IUPAC Nametert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Nc2cccc(OCc3ccc(Cl)cc3F)n2)C1
InChIInChI=1S/C21H25ClFN3O3/c1-21(2,3)29-20(27)26-10-9-16(12-26)24-18-5-4-6-19(25-18)28-13-14-7-8-15(22)11-17(14)23/h4-8,11,16H,9-10,12-13H2,1-3H3,(H,24,25)/t16-/m1/s1
InChIKeyFZWZHYVQQGTCNH-MRXNPFEDSA-N
XLogP4.87
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.90
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
CID 151484896
tert-butyl 3-[[3-(3-chlorophenyl)imidazo[1,2-b]pyridazin-6-yl]amino]pyrrolidine-1-carboxylate
CID 58857733
tert-butyl 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl (3S)-3-[(6-chloro-2-methylsulfanylpyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 66569909
tert-butyl (3S)-4-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-3-methylpiperazine-1-carboxylate
CID 167093684
tert-butyl 3-[[6-(6-chloro-7-propan-2-yloxyimidazo[1,2-a]pyridin-3-yl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 166961772
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl 4-[[6-[(4-chloro-2-fluorophenyl)methyl]-5-methyl-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 167388900
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl 3-[[6-[7-(2-hydroxypropan-2-yl)imidazo[1,2-a]pyridin-3-yl]-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 166962176
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
methyl 3-[(6-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71996052

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate (CID 169090339) is tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Nc2cccc(OCc3ccc(Cl)cc3F)n2)C1.
What is the InChIKey of tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is FZWZHYVQQGTCNH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25ClFN3O3/c1-21(2,3)29-20(27)26-10-9-16(12-26)24-18-5-4-6-19(25-18)28-13-14-7-8-15(22)11-17(14)23/h4-8,11,16H,9-10,12-13H2,1-3H3,(H,24,25)/t16-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 421.90 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169090339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).