methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate

C20H28BrN3O6 — CID 23595455

IUPACmethyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)NC(C(=O)N1CC(COc2ccnc(Br)c2)CC1C(=O)OC)C(C)(C)C
InChIInChI=1S/C20H28BrN3O6/c1-20(2,3)16(23-19(27)29-5)17(25)24-10-12(8-14(24)18(26)28-4)11-30-13-6-7-22-15(21)9-13/h6-7,9,12,14,16H,8,10-11H2,1-5H3,(H,23,27)
InChIKeyPNQPTJXSLFNBTN-UHFFFAOYSA-N
MW486.36 g/mol
LogP2.38
Rot. Bonds6

About methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate

methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate (PubChem CID 23595455) has the molecular formula C20H28BrN3O6 and a molecular weight of 486.36 g/mol. Its IUPAC name is methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
PubChem CID23595455
Molecular FormulaC20H28BrN3O6
Molecular Weight486.36 g/mol
Exact Mass485.12
IUPAC Namemethyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)NC(C(=O)N1CC(COc2ccnc(Br)c2)CC1C(=O)OC)C(C)(C)C
InChIInChI=1S/C20H28BrN3O6/c1-20(2,3)16(23-19(27)29-5)17(25)24-10-12(8-14(24)18(26)28-4)11-30-13-6-7-22-15(21)9-13/h6-7,9,12,14,16H,8,10-11H2,1-5H3,(H,23,27)
InChIKeyPNQPTJXSLFNBTN-UHFFFAOYSA-N
XLogP2.38
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.36
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid;(2S,4R)-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-[(2-thiophen-2-yl-4-pyridinyl)oxymethyl]pyrrolidine-2-carboxylic acid;thiophen-2-ylboronic acid
CID 161321873
(2S)-4-[[2-(furan-3-yl)-4-pyridinyl]oxymethyl]-1-[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylic acid
CID 58868631
methyl N-[1-[4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 23595436
1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]-4-(quinolin-4-yloxymethyl)pyrrolidine-2-carboxylic acid
CID 22250190
methyl (2S,4R)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 58593762
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 (3S)-3-[(2S,4R)-4-[(2-bromo-4-pyridinyl)oxymethyl]-2-[2-[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]acetyl]pyrrolidine-1-carbonyl]-4,4-dimethylpentanoate
CID 58558734
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
methyl 1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 66928828
methyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(quinolin-4-yloxymethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 58594116
1-O-tert-butyl 2-O-methyl (2S)-4-[(4-methylsulfonylphenoxy)methyl]pyrrolidine-1,2-dicarboxylate
CID 170958286
methyl 4-(1,2-benzoxazol-3-yloxy)-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 23595459

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate (CID 23595455) is methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate is COC(=O)NC(C(=O)N1CC(COc2ccnc(Br)c2)CC1C(=O)OC)C(C)(C)C.
What is the InChIKey of methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
The InChIKey is PNQPTJXSLFNBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN3O6/c1-20(2,3)16(23-19(27)29-5)17(25)24-10-12(8-14(24)18(26)28-4)11-30-13-6-7-22-15(21)9-13/h6-7,9,12,14,16H,8,10-11H2,1-5H3,(H,23,27).
What are the key properties of methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate?
methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate has a molecular weight of 486.36 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2-bromo-4-pyridinyl)oxymethyl]-1-[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 23595455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).