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

C23H28BrN3O4 — CID 176901942

IUPACtert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)c2cccnc2Br)cc1
InChIInChI=1S/C23H28BrN3O4/c1-23(2,3)31-22(29)26-13-11-17(15-26)21(28)27(19-6-5-12-25-20(19)24)14-16-7-9-18(30-4)10-8-16/h5-10,12,17H,11,13-15H2,1-4H3
InChIKeyHJRIKCRFLFHWAG-UHFFFAOYSA-N
MW490.40 g/mol
LogP4.64
Rot. Bonds5

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

tert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 176901942) has the molecular formula C23H28BrN3O4 and a molecular weight of 490.40 g/mol. Its IUPAC name is tert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID176901942
Molecular FormulaC23H28BrN3O4
Molecular Weight490.40 g/mol
Exact Mass489.13
IUPAC Nametert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)c2cccnc2Br)cc1
InChIInChI=1S/C23H28BrN3O4/c1-23(2,3)31-22(29)26-13-11-17(15-26)21(28)27(19-6-5-12-25-20(19)24)14-16-7-9-18(30-4)10-8-16/h5-10,12,17H,11,13-15H2,1-4H3
InChIKeyHJRIKCRFLFHWAG-UHFFFAOYSA-N
XLogP4.64
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.40
LogP ≤ 54.64
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 (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
CID 167100386
tert-butyl 3-[cyanomethyl(pyridin-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 126832512
[3-[(2-bromophenyl)-[(4-methoxyphenyl)methyl]carbamoyl]azetidin-1-yl] 2,2-dimethylpropanoate
CID 174825169
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
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl 3-[cyclopropyl(pyridin-2-ylmethyl)carbamoyl]piperidine-1-carboxylate
CID 55441174
tert-butyl 3-[bis[(4-methoxyphenyl)methyl]sulfinamoyl]azetidine-1-carboxylate
CID 137403777
tert-butyl 3-[(2-bromo-6-methyl-3-pyridinyl)carbamoyl]pyrrolidine-1-carboxylate
CID 163387197
tert-butyl (3R)-3-[methyl-[(4-propan-2-ylphenyl)methyl]carbamoyl]piperidine-1-carboxylate
CID 156710383
tert-butyl (3S)-3-[methyl(pyridin-4-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647440

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate (CID 176901942) is tert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate is COc1ccc(CN(C(=O)C2CCN(C(=O)OC(C)(C)C)C2)c2cccnc2Br)cc1.
What is the InChIKey of tert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is HJRIKCRFLFHWAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O4/c1-23(2,3)31-22(29)26-13-11-17(15-26)21(28)27(19-6-5-12-25-20(19)24)14-16-7-9-18(30-4)10-8-16/h5-10,12,17H,11,13-15H2,1-4H3.
What are the key properties of tert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 490.40 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176901942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).