methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate

C22H23BrN2O4 — CID 55582309

IUPACmethyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)C1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C22H23BrN2O4/c1-29-21(27)11-12-24(14-16-7-3-2-4-8-16)22(28)17-13-20(26)25(15-17)19-10-6-5-9-18(19)23/h2-10,17H,11-15H2,1H3
InChIKeyFSNLSOOXIPDQRV-UHFFFAOYSA-N
MW459.34 g/mol
LogP3.39
Rot. Bonds7

About methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate

methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate (PubChem CID 55582309) has the molecular formula C22H23BrN2O4 and a molecular weight of 459.34 g/mol. Its IUPAC name is methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
PubChem CID55582309
Molecular FormulaC22H23BrN2O4
Molecular Weight459.34 g/mol
Exact Mass458.08
IUPAC Namemethyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
SMILESCOC(=O)CCN(Cc1ccccc1)C(=O)C1CC(=O)N(c2ccccc2Br)C1
InChIInChI=1S/C22H23BrN2O4/c1-29-21(27)11-12-24(14-16-7-3-2-4-8-16)22(28)17-13-20(26)25(15-17)19-10-6-5-9-18(19)23/h2-10,17H,11-15H2,1H3
InChIKeyFSNLSOOXIPDQRV-UHFFFAOYSA-N
XLogP3.39
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.34
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[benzyl-[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 55547764
methyl 3-[benzyl-[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate
CID 55514579
N-(3-aminopropyl)-N-benzyl-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120648260
1-(2-bromophenyl)-N-cyclopropyl-N-(3-methylbutyl)-5-oxopyrrolidine-3-carboxamide
CID 55733249
1-(2-bromophenyl)-5-oxo-N-phenylmethoxypyrrolidine-3-carboxamide
CID 42952999
N-benzyl-1-(3-chloro-2-methylphenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 113187488
methyl 4-[[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]-methylamino]butanoate
CID 134033372
1-(2-bromophenyl)-N-(1-methoxypropan-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 46584108
(3S)-1-(2-bromophenyl)-N-ethyl-5-oxopyrrolidine-3-carboxamide
CID 30838716
1-(2-bromophenyl)-N-[(2-fluorophenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42952625
1-(2-bromophenyl)-N-[(2,3-dimethoxyphenyl)methyl]-N-methyl-5-oxopyrrolidine-3-carboxamide
CID 42952700
2-[[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-2-methylpropanoic acid
CID 119187504

Frequently Asked Questions

What is the IUPAC name of methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate (CID 55582309) is methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate is COC(=O)CCN(Cc1ccccc1)C(=O)C1CC(=O)N(c2ccccc2Br)C1.
What is the InChIKey of methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate?
The InChIKey is FSNLSOOXIPDQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrN2O4/c1-29-21(27)11-12-24(14-16-7-3-2-4-8-16)22(28)17-13-20(26)25(15-17)19-10-6-5-9-18(19)23/h2-10,17H,11-15H2,1H3.
What are the key properties of methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate?
methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate has a molecular weight of 459.34 g/mol, XLogP of 3.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[benzyl-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]propanoate is sourced from PubChem (CID 55582309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).