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

C21H21BrN2O4 — CID 52818112

IUPACmethyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc(Br)c(C)c2)C1)c1ccccc1
InChIInChI=1S/C21H21BrN2O4/c1-13-10-16(8-9-17(13)22)24-12-15(11-18(24)25)20(26)23-19(21(27)28-2)14-6-4-3-5-7-14/h3-10,15,19H,11-12H2,1-2H3,(H,23,26)/t15-,19-/m0/s1
InChIKeyYRRVWWAELMNGEU-KXBFYZLASA-N
MW445.31 g/mol
LogP3.14
Rot. Bonds5

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

methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate (PubChem CID 52818112) has the molecular formula C21H21BrN2O4 and a molecular weight of 445.31 g/mol. Its IUPAC name is methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate
PubChem CID52818112
Molecular FormulaC21H21BrN2O4
Molecular Weight445.31 g/mol
Exact Mass444.07
IUPAC Namemethyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate
SMILESCOC(=O)[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc(Br)c(C)c2)C1)c1ccccc1
InChIInChI=1S/C21H21BrN2O4/c1-13-10-16(8-9-17(13)22)24-12-15(11-18(24)25)20(26)23-19(21(27)28-2)14-6-4-3-5-7-14/h3-10,15,19H,11-12H2,1-2H3,(H,23,26)/t15-,19-/m0/s1
InChIKeyYRRVWWAELMNGEU-KXBFYZLASA-N
XLogP3.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119243981
1-(4-bromo-3-methylphenyl)-N-butan-2-yl-5-oxopyrrolidine-3-carboxamide
CID 113190392
N-benzyl-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55579173
(3R)-1-(3,4-dimethylphenyl)-5-oxo-N-[(1R)-1-phenylethyl]pyrrolidine-3-carboxamide
CID 9392169
ethyl N-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]carbamate
CID 46581535
1-(4-bromo-3-methylphenyl)-5-oxo-N-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 55673120
(3R)-1-(4-bromo-3-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838720
methyl 3-[[1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-thiophen-2-ylpropanoate
CID 46581822
1-(4-bromo-3-methylphenyl)-5-oxo-N-piperidin-4-ylpyrrolidine-3-carboxamide;hydrochloride
CID 119388409
(3S)-1-(4-bromo-3-methylphenyl)-N-(3-methyl-2-pyridinyl)-5-oxopyrrolidine-3-carboxamide
CID 25348649
1-(4-bromo-3-methylphenyl)-N-[(2R)-2-(ethylamino)propyl]-5-oxopyrrolidine-3-carboxamide
CID 120653013
(3S)-1-(4-bromo-3-methylphenyl)-5-oxo-N-(pyridin-2-ylmethyl)pyrrolidine-3-carboxamide
CID 25348516

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate?
The IUPAC name of methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate (CID 52818112) is methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate.
What is the SMILES notation for methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate?
The canonical SMILES for methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate is COC(=O)[C@@H](NC(=O)[C@H]1CC(=O)N(c2ccc(Br)c(C)c2)C1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate?
The InChIKey is YRRVWWAELMNGEU-KXBFYZLASA-N. The full InChI is InChI=1S/C21H21BrN2O4/c1-13-10-16(8-9-17(13)22)24-12-15(11-18(24)25)20(26)23-19(21(27)28-2)14-6-4-3-5-7-14/h3-10,15,19H,11-12H2,1-2H3,(H,23,26)/t15-,19-/m0/s1.
What are the key properties of methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate?
methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate has a molecular weight of 445.31 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(3S)-1-(4-bromo-3-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetate is sourced from PubChem (CID 52818112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).