tert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate

C20H22BrClFN3O2 — CID 69182018

IUPACtert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1N(c1ccc(F)c(Cl)c1)c1ccc(Br)cn1
InChIInChI=1S/C20H22BrClFN3O2/c1-20(2,3)28-19(27)25-10-4-5-18(25)26(17-9-6-13(21)12-24-17)14-7-8-16(23)15(22)11-14/h6-9,11-12,18H,4-5,10H2,1-3H3/t18-/m1/s1
InChIKeyXBSZFQKODATFDY-GOSISDBHSA-N
MW470.77 g/mol
LogP6.13
Rot. Bonds3

About tert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate (PubChem CID 69182018) has the molecular formula C20H22BrClFN3O2 and a molecular weight of 470.77 g/mol. Its IUPAC name is tert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
PubChem CID69182018
Molecular FormulaC20H22BrClFN3O2
Molecular Weight470.77 g/mol
Exact Mass469.06
IUPAC Nametert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1N(c1ccc(F)c(Cl)c1)c1ccc(Br)cn1
InChIInChI=1S/C20H22BrClFN3O2/c1-20(2,3)28-19(27)25-10-4-5-18(25)26(17-9-6-13(21)12-24-17)14-7-8-16(23)15(22)11-14/h6-9,11-12,18H,4-5,10H2,1-3H3/t18-/m1/s1
InChIKeyXBSZFQKODATFDY-GOSISDBHSA-N
XLogP6.13
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloro-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]anilino)benzoic acid
CID 69182693
tert-butyl (2S)-2-(N-(3-chloro-4-fluorophenyl)-4-ethoxycarbonylanilino)pyrrolidine-1-carboxylate
CID 69180646
tert-butyl (2R)-2-[[(5-bromo-2-pyridinyl)-methylamino]methyl]piperidine-1-carboxylate
CID 97167136
tert-butyl 2-(4-bromo-2-fluorophenyl)pyrrolidine-1-carboxylate
CID 53419955
tert-butyl 3-[(5-bromo-2-pyridinyl)-methylamino]pyrrolidine-1-carboxylate
CID 71647100
tert-butyl (2S)-2-[(5-bromo-2-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 97172833
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-[[(5-bromo-2-pyridinyl)amino]methyl]pyrrolidine-1-carboxylate
CID 67090767
tert-butyl (2S)-2-(2-bromo-4-chlorophenyl)pyrrolidine-1-carboxylate
CID 124634924
tert-butyl (2S)-2-[4-(5-bromo-2-pyridinyl)piperazine-1-carbonyl]pyrrolidine-1-carboxylate
CID 35375714
tert-butyl (2S)-2-[4-[[4-bromo-2-(3-chloro-4-fluorophenoxy)phenyl]methylamino]piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 166345483
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate (CID 69182018) is tert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1N(c1ccc(F)c(Cl)c1)c1ccc(Br)cn1.
What is the InChIKey of tert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate?
The InChIKey is XBSZFQKODATFDY-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22BrClFN3O2/c1-20(2,3)28-19(27)25-10-4-5-18(25)26(17-9-6-13(21)12-24-17)14-7-8-16(23)15(22)11-14/h6-9,11-12,18H,4-5,10H2,1-3H3/t18-/m1/s1.
What are the key properties of tert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate has a molecular weight of 470.77 g/mol, XLogP of 6.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(N-(5-bromo-2-pyridinyl)-3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 69182018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).