tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate

C24H30BrN3O4 — CID 167100386

IUPACtert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN(C(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2ccc(C)nc2Br)cc1
InChIInChI=1S/C24H30BrN3O4/c1-16-6-11-20(21(25)26-16)28(14-17-7-9-19(31-5)10-8-17)22(29)18-12-13-27(15-18)23(30)32-24(2,3)4/h6-11,18H,12-15H2,1-5H3/t18-/m0/s1
InChIKeyQJUOLCYPPHVJDM-SFHVURJKSA-N
MW504.43 g/mol
LogP4.95
Rot. Bonds5

About tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 167100386) has the molecular formula C24H30BrN3O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID167100386
Molecular FormulaC24H30BrN3O4
Molecular Weight504.43 g/mol
Exact Mass503.14
IUPAC Nametert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN(C(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2ccc(C)nc2Br)cc1
InChIInChI=1S/C24H30BrN3O4/c1-16-6-11-20(21(25)26-16)28(14-17-7-9-19(31-5)10-8-17)22(29)18-12-13-27(15-18)23(30)32-24(2,3)4/h6-11,18H,12-15H2,1-5H3/t18-/m0/s1
InChIKeyQJUOLCYPPHVJDM-SFHVURJKSA-N
XLogP4.95
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.43
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176901942
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197
tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 69265940
tert-butyl (3S)-3-[(4-bromophenyl)methyl-cyclopropylcarbamoyl]piperidine-1-carboxylate
CID 97171675
tert-butyl 3-[4-bromo-1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]pyrrolidine-1-carboxylate
CID 129011359
[3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate
CID 174825169
tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate
CID 137403777
tert-butyl (3R)-3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 156710383
tert-butyl 3-[(6-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 24902735
tert-butyl 4-[3-(4-methoxyphenyl)propanoylamino]piperidine-1-carboxylate
CID 51124373
tert-butyl 4-[[5-[(4-chlorophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]-1,3-thiazol-2-yl]amino]piperidine-1-carboxylate
CID 58075152
tert-butyl 3-[[(4-chlorophenyl)methyl-(cyclohexylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71506034

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate (CID 167100386) is tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate is COc1ccc(CN(C(=O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2ccc(C)nc2Br)cc1.
What is the InChIKey of tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is QJUOLCYPPHVJDM-SFHVURJKSA-N. The full InChI is InChI=1S/C24H30BrN3O4/c1-16-6-11-20(21(25)26-16)28(14-17-7-9-19(31-5)10-8-17)22(29)18-12-13-27(15-18)23(30)32-24(2,3)4/h6-11,18H,12-15H2,1-5H3/t18-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 504.43 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 167100386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).