methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate

C21H28BrN3O6 — CID 88969432

IUPACmethyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
SMILESC=C(C)OC(=O)N[C@H](C(=O)N1C[C@H](Oc2cccc(Br)n2)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C21H28BrN3O6/c1-12(2)30-20(28)24-17(21(3,4)5)18(26)25-11-13(10-14(25)19(27)29-6)31-16-9-7-8-15(22)23-16/h7-9,13-14,17H,1,10-11H2,2-6H3,(H,24,28)/t13-,14+,17-/m1/s1
InChIKeyOAORZINWMUZRSL-JKIFEVAISA-N
MW498.37 g/mol
LogP3.04
Rot. Bonds6

About methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate (PubChem CID 88969432) has the molecular formula C21H28BrN3O6 and a molecular weight of 498.37 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
PubChem CID88969432
Molecular FormulaC21H28BrN3O6
Molecular Weight498.37 g/mol
Exact Mass497.12
IUPAC Namemethyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
SMILESC=C(C)OC(=O)N[C@H](C(=O)N1C[C@H](Oc2cccc(Br)n2)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C21H28BrN3O6/c1-12(2)30-20(28)24-17(21(3,4)5)18(26)25-11-13(10-14(25)19(27)29-6)31-16-9-7-8-15(22)23-16/h7-9,13-14,17H,1,10-11H2,2-6H3,(H,24,28)/t13-,14+,17-/m1/s1
InChIKeyOAORZINWMUZRSL-JKIFEVAISA-N
XLogP3.04
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.37
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-[(6-phenyl-2-pyridinyl)oxy]pyrrolidine-2-carboxylic acid
CID 23595192
methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 23595459
(2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-quinolin-2-yloxypyrrolidine-2-carboxylic acid
CID 58594003
methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxymethyl]-1-[(2S)-2-(2-methoxy-2-oxoethyl)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
CID 58558626
methyl (2S)-4-[[7-(3-bromophenyl)-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
CID 145379361
methyl 1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 23595457
methyl (4R)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 70642421
methyl (4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(6-methoxy-2-phenylquinazolin-4-yl)oxypyrrolidine-2-carboxylate
CID 58593821
methyl (2S,4R)-4-[[7-(3-bromophenyl)-2,2-dimethyl-[1,3]dioxolo[4,5-g]quinoxalin-6-yl]oxy]-1-[(2S)-2-[(3-hydroxy-2,2-dimethylpropoxy)carbonylamino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
CID 145379305
methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
CID 23595455
prop-1-en-2-yl N-[(2S)-1-[(2S,4R)-4-[(9-cyclopropyl-5-methoxy-4λ3-ioda-8-azatricyclo[5.4.0.02,4]undeca-1(7),5,8,10-tetraen-11-yl)oxy]-2-(methylcarbamoyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88907534
methyl 4-[3-(1,1-difluoroprop-2-enyl)quinoxalin-2-yl]oxy-1-[3,3-dimethyl-2-[(2-prop-2-enoxycyclobutyl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 77169299

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate (CID 88969432) is methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate is C=C(C)OC(=O)N[C@H](C(=O)N1C[C@H](Oc2cccc(Br)n2)C[C@H]1C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate?
The InChIKey is OAORZINWMUZRSL-JKIFEVAISA-N. The full InChI is InChI=1S/C21H28BrN3O6/c1-12(2)30-20(28)24-17(21(3,4)5)18(26)25-11-13(10-14(25)19(27)29-6)31-16-9-7-8-15(22)23-16/h7-9,13-14,17H,1,10-11H2,2-6H3,(H,24,28)/t13-,14+,17-/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate has a molecular weight of 498.37 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(6-bromo-2-pyridinyl)oxy]-1-[(2S)-3,3-dimethyl-2-(prop-1-en-2-yloxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 88969432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).