tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate

C18H26BrN3O3 — CID 126670678

IUPACtert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@H](C)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrN3O3/c1-10-7-8-14(19)20-15(10)21-16(23)13-9-11(2)12(3)22(13)17(24)25-18(4,5)6/h7-8,11-13H,9H2,1-6H3,(H,20,21,23)/t11-,12-,13-/m0/s1
InChIKeyCNWJGFZOXJMFDX-AVGNSLFASA-N
MW412.33 g/mol
LogP4.13
Rot. Bonds2

About tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate

tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate (PubChem CID 126670678) has the molecular formula C18H26BrN3O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate
PubChem CID126670678
Molecular FormulaC18H26BrN3O3
Molecular Weight412.33 g/mol
Exact Mass411.12
IUPAC Nametert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@H](C)[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C18H26BrN3O3/c1-10-7-8-14(19)20-15(10)21-16(23)13-9-11(2)12(3)22(13)17(24)25-18(4,5)6/h7-8,11-13H,9H2,1-6H3,(H,20,21,23)/t11-,12-,13-/m0/s1
InChIKeyCNWJGFZOXJMFDX-AVGNSLFASA-N
XLogP4.13
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.13
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

tert-butyl 2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-methylpyrrolidine-1-carboxylate
CID 162721442
tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-[(dimethylamino)methyl]-2-azabicyclo[4.1.0]heptane-2-carboxylate
CID 170083087
tert-butyl (1R,3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 142420370
tert-butyl (3S,5S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3-oxazol-5-yl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 147143409
tert-butyl (3S)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(methylsulfonyloxymethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 126670752
tert-butyl (3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 170086408
tert-butyl (1R,3S,5R)-3-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-(1,3,4-oxadiazol-2-ylmethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 142420417
(2S,5S)-2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
CID 126623292
tert-butyl 3-[[6-bromo-3-(methoxymethyl)-2-pyridinyl]carbamoyl]-5-methyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 135317983
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
2-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-4-fluoro-4-(methoxymethyl)pyrrolidine-1-carboxylic acid
CID 135318592
(3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-2,5-dimethyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163895796

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate (CID 126670678) is tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate is Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@H](C)[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate?
The InChIKey is CNWJGFZOXJMFDX-AVGNSLFASA-N. The full InChI is InChI=1S/C18H26BrN3O3/c1-10-7-8-14(19)20-15(10)21-16(23)13-9-11(2)12(3)22(13)17(24)25-18(4,5)6/h7-8,11-13H,9H2,1-6H3,(H,20,21,23)/t11-,12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate?
tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate has a molecular weight of 412.33 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,5S)-5-[(6-bromo-3-methyl-2-pyridinyl)carbamoyl]-2,3-dimethylpyrrolidine-1-carboxylate is sourced from PubChem (CID 126670678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).