1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid

C15H19BrN2O3 — CID 79377108

IUPAC1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-10-13(14(19)20)6-7-18(10)15(21)17(2)9-11-4-3-5-12(16)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,19,20)
InChIKeyJVQBJHLIEVLXTO-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.80
Rot. Bonds3

About 1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid

1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79377108) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79377108
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)N(C)Cc1cccc(Br)c1
InChIInChI=1S/C15H19BrN2O3/c1-10-13(14(19)20)6-7-18(10)15(21)17(2)9-11-4-3-5-12(16)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,19,20)
InChIKeyJVQBJHLIEVLXTO-UHFFFAOYSA-N
XLogP2.80
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-fluorophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79377102
4-[(3-bromophenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 63784849
2-[(3-bromophenyl)methyl-methylamino]cyclopentane-1-carboxylic acid
CID 63072969
1-[(3-hydroxyphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 107737165
1-[(4-ethylphenyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79377613
1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781965
1-[(3-fluorophenyl)methyl-methylcarbamoyl]piperidine-2-carboxylic acid
CID 61200560
1-[(3-chlorophenyl)methyl-methylcarbamoyl]piperidine-2-carboxylic acid
CID 61416937
1-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79379376
1-[cyclopentylmethyl(methyl)carbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79382649
1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069632
1-[2-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-bromophenyl)ethanone
CID 103441123

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79377108) is 1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)N(C)Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JVQBJHLIEVLXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-10-13(14(19)20)6-7-18(10)15(21)17(2)9-11-4-3-5-12(16)8-11/h3-5,8,10,13H,6-7,9H2,1-2H3,(H,19,20).
What are the key properties of 1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl-methylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79377108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).