tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

C16H20BrClFN3O3 — CID 118019908

IUPACtert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(Cl)nc(Br)c1
InChIInChI=1S/C16H20BrClFN3O3/c1-16(2,3)25-15(24)22-8-10(19)6-11(22)14(23)20-7-9-4-12(17)21-13(18)5-9/h4-5,10-11H,6-8H2,1-3H3,(H,20,23)/t10-,11+/m1/s1
InChIKeyUSEXXSVWIRVFSJ-MNOVXSKESA-N
MW436.71 g/mol
LogP3.46
Rot. Bonds3

About tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 118019908) has the molecular formula C16H20BrClFN3O3 and a molecular weight of 436.71 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
PubChem CID118019908
Molecular FormulaC16H20BrClFN3O3
Molecular Weight436.71 g/mol
Exact Mass435.04
IUPAC Nametert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(Cl)nc(Br)c1
InChIInChI=1S/C16H20BrClFN3O3/c1-16(2,3)25-15(24)22-8-10(19)6-11(22)14(23)20-7-9-4-12(17)21-13(18)5-9/h4-5,10-11H,6-8H2,1-3H3,(H,20,23)/t10-,11+/m1/s1
InChIKeyUSEXXSVWIRVFSJ-MNOVXSKESA-N
XLogP3.46
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.71
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R)-2-[(2,6-dichloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008086
Tert-butyl 2-[(2,6-dichloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118008252
(2S,4R)-tert-butyl 2-(((2,6-dichloropyridin-4-yl)methyl)carbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118008253
(2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 118008279
Tert-butyl 2-[(2-bromo-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118008323
(2S,4R)-tert-butyl 2-(((2-bromopyridin-4-yl)methyl)carbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118008325
Tert-butyl 2-[(4-bromo-6-methyl-2-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 118008333
(2S,4R)-tert-butyl 2-(((4-bromo-6-methylpyridin-2-yl)methyl)carbamoyl)-4-fluoropyrrolidine-1-carboxylate
CID 118008336
(2S,4R)-N-[(2-bromo-6-chloro-4-pyridinyl)methyl]-4-fluoropyrrolidine-2-carboxamide
CID 118008725
tert-butyl (2S,4R)-2-[(2-chloro-4-pyridyl)methylcarbamoyl]-4-fluoro-pyrrolidine-1-carboxylate
CID 118019885
(2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)-methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 122439675
tert-butyl (2S,4R)-2-[(2-chloro-5-fluoro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate
CID 122490113

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate (CID 118019908) is tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(Cl)nc(Br)c1.
What is the InChIKey of tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is USEXXSVWIRVFSJ-MNOVXSKESA-N. The full InChI is InChI=1S/C16H20BrClFN3O3/c1-16(2,3)25-15(24)22-8-10(19)6-11(22)14(23)20-7-9-4-12(17)21-13(18)5-9/h4-5,10-11H,6-8H2,1-3H3,(H,20,23)/t10-,11+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 436.71 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[(2-bromo-6-chloro-4-pyridinyl)methylcarbamoyl]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 118019908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).