tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate

C16H22BrN3O3 — CID 163387197

IUPACtert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c(Br)n1
InChIInChI=1S/C16H22BrN3O3/c1-10-5-6-12(13(17)18-10)19-14(21)11-7-8-20(9-11)15(22)23-16(2,3)4/h5-6,11H,7-9H2,1-4H3,(H,19,21)
InChIKeyOWUIYERMWYUVOF-UHFFFAOYSA-N
MW384.27 g/mol
LogP3.35
Rot. Bonds2

About tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 163387197) has the molecular formula C16H22BrN3O3 and a molecular weight of 384.27 g/mol. Its IUPAC name is tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
PubChem CID163387197
Molecular FormulaC16H22BrN3O3
Molecular Weight384.27 g/mol
Exact Mass383.08
IUPAC Nametert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c(Br)n1
InChIInChI=1S/C16H22BrN3O3/c1-10-5-6-12(13(17)18-10)19-14(21)11-7-8-20(9-11)15(22)23-16(2,3)4/h5-6,11H,7-9H2,1-4H3,(H,19,21)
InChIKeyOWUIYERMWYUVOF-UHFFFAOYSA-N
XLogP3.35
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 53.35
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 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554272
tert-butyl 3-[(6-methyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 18107272
tert-butyl 4-[(2-bromo-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 166607251
tert-butyl (3R)-3-(quinolin-4-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 164884595
tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
CID 167100386
tert-butyl 3-[(4-methyl-1,3-thiazol-2-yl)carbamoyl]piperidine-1-carboxylate
CID 47016276
tert-butyl 3-[(2-hydroxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84555372
tert-butyl 3-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759258
tert-butyl 4-[(2,4-difluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 9209463
tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118980438
tert-butyl 3-[(4-bromo-3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554271
[2-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carbonyl]amino]-4-pyridinyl]boronic acid
CID 140853861

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate (CID 163387197) is tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate is Cc1ccc(NC(=O)C2CCN(C(=O)OC(C)(C)C)C2)c(Br)n1.
What is the InChIKey of tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is OWUIYERMWYUVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3O3/c1-10-5-6-12(13(17)18-10)19-14(21)11-7-8-20(9-11)15(22)23-16(2,3)4/h5-6,11H,7-9H2,1-4H3,(H,19,21).
What are the key properties of tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 384.27 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163387197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).