(2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

C20H20BrNO3 — CID 11003933

IUPAC(2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1ccc(CN2C(=O)[C@H](Cc3ccc(Br)cc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C20H20BrNO3/c1-13-2-4-15(5-3-13)12-22-18(20(24)25)11-16(19(22)23)10-14-6-8-17(21)9-7-14/h2-9,16,18H,10-12H2,1H3,(H,24,25)/t16-,18+/m1/s1
InChIKeyIGBRKQYLGDQLBC-AEFFLSMTSA-N
MW402.29 g/mol
LogP3.80
Rot. Bonds5

About (2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid

(2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (PubChem CID 11003933) has the molecular formula C20H20BrNO3 and a molecular weight of 402.29 g/mol. Its IUPAC name is (2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
PubChem CID11003933
Molecular FormulaC20H20BrNO3
Molecular Weight402.29 g/mol
Exact Mass401.06
IUPAC Name(2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
SMILESCc1ccc(CN2C(=O)[C@H](Cc3ccc(Br)cc3)C[C@H]2C(=O)O)cc1
InChIInChI=1S/C20H20BrNO3/c1-13-2-4-15(5-3-13)12-22-18(20(24)25)11-16(19(22)23)10-14-6-8-17(21)9-7-14/h2-9,16,18H,10-12H2,1H3,(H,24,25)/t16-,18+/m1/s1
InChIKeyIGBRKQYLGDQLBC-AEFFLSMTSA-N
XLogP3.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

methyl (2S,4R)-1,4-dibenzyl-5-oxopyrrolidine-2-carboxylate
CID 15432229
3-[(4-bromophenyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxylic acid
CID 115060250
3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinane-4-carboxylic acid
CID 21091661
2-O-benzyl 1-O-tert-butyl 4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
CID 4641262
trans-(1R,2R)-2-[(4-bromophenyl)methyl]cyclopropane-1-carboxylic acid
CID 99939597
(4S)-4-[(4-bromophenyl)methyl]-3-hydroxy-2-methylcyclopent-2-en-1-one
CID 124527195
1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 59741196
3-[(4-bromophenyl)methyl]-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 115009689
(3S)-1-benzyl-3-[(4-methylphenyl)methyl]pyrrolidine-2,5-dione
CID 785093
3-[(4-bromophenyl)methyl]cyclobutane-1-carboxylic acid
CID 83663181
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
2-[1-(4-bromophenyl)-3-[(4-methylphenyl)methyl]-2-oxo-1,3-diazinan-5-yl]acetic acid
CID 18768624

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid (CID 11003933) is (2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is Cc1ccc(CN2C(=O)[C@H](Cc3ccc(Br)cc3)C[C@H]2C(=O)O)cc1.
What is the InChIKey of (2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
The InChIKey is IGBRKQYLGDQLBC-AEFFLSMTSA-N. The full InChI is InChI=1S/C20H20BrNO3/c1-13-2-4-15(5-3-13)12-22-18(20(24)25)11-16(19(22)23)10-14-6-8-17(21)9-7-14/h2-9,16,18H,10-12H2,1H3,(H,24,25)/t16-,18+/m1/s1.
What are the key properties of (2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid?
(2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid has a molecular weight of 402.29 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[(4-bromophenyl)methyl]-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11003933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).