methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate

C19H21BrN4O4 — CID 97068146

IUPACmethyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate
SMILESCOC(=O)Cn1ccnc1CNC(=O)[C@H]1CC(=O)N(c2ccc(Br)c(C)c2)C1
InChIInChI=1S/C19H21BrN4O4/c1-12-7-14(3-4-15(12)20)24-10-13(8-17(24)25)19(27)22-9-16-21-5-6-23(16)11-18(26)28-2/h3-7,13H,8-11H2,1-2H3,(H,22,27)/t13-/m0/s1
InChIKeyZEVSHAVSQJOXLH-ZDUSSCGKSA-N
MW449.31 g/mol
LogP1.80
Rot. Bonds6

About methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate

methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate (PubChem CID 97068146) has the molecular formula C19H21BrN4O4 and a molecular weight of 449.31 g/mol. Its IUPAC name is methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate
PubChem CID97068146
Molecular FormulaC19H21BrN4O4
Molecular Weight449.31 g/mol
Exact Mass448.07
IUPAC Namemethyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate
SMILESCOC(=O)Cn1ccnc1CNC(=O)[C@H]1CC(=O)N(c2ccc(Br)c(C)c2)C1
InChIInChI=1S/C19H21BrN4O4/c1-12-7-14(3-4-15(12)20)24-10-13(8-17(24)25)19(27)22-9-16-21-5-6-23(16)11-18(26)28-2/h3-7,13H,8-11H2,1-2H3,(H,22,27)/t13-/m0/s1
InChIKeyZEVSHAVSQJOXLH-ZDUSSCGKSA-N
XLogP1.80
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate with MolForge

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Related Compounds

(3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 25348516
(3R)-1-(4-bromo-3-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838720
N-benzyl-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55579173
1-(4-bromo-3-methylphenyl)-N-[(4-ethyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 56543919
1-(4-bromo-3-methylphenyl)-5-oxo-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 55734362
1-(4-bromo-3-methylphenyl)-N-[(2R)-2-(ethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 120653013
methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate
CID 52818112
1-(4-bromo-3-methylphenyl)-N-butan-2-yl-5-oxopyrrolidine-3-carboxamide
CID 113190392
ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate
CID 46581535
(3S)-1-(4-bromo-3-methylphenyl)-N-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 25348649
methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate
CID 46581822
(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119243981

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate?
The IUPAC name of methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate (CID 97068146) is methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate?
The canonical SMILES for methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate is COC(=O)Cn1ccnc1CNC(=O)[C@H]1CC(=O)N(c2ccc(Br)c(C)c2)C1.
What is the InChIKey of methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate?
The InChIKey is ZEVSHAVSQJOXLH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H21BrN4O4/c1-12-7-14(3-4-15(12)20)24-10-13(8-17(24)25)19(27)22-9-16-21-5-6-23(16)11-18(26)28-2/h3-7,13H,8-11H2,1-2H3,(H,22,27)/t13-/m0/s1.
What are the key properties of methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate?
methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate has a molecular weight of 449.31 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]methyl]imidazol-1-yl]acetate is sourced from PubChem (CID 97068146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).