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

C14H17BrN2O3 — CID 102781965

IUPAC1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)NCc2cccc(Br)c2)C1C(=O)O
InChIInChI=1S/C14H17BrN2O3/c1-9-5-6-17(12(9)13(18)19)14(20)16-8-10-3-2-4-11(15)7-10/h2-4,7,9,12H,5-6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyQEAPRBIKOSPBBB-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.45
Rot. Bonds3

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

1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102781965) has the molecular formula C14H17BrN2O3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102781965
Molecular FormulaC14H17BrN2O3
Molecular Weight341.21 g/mol
Exact Mass340.04
IUPAC Name1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)NCc2cccc(Br)c2)C1C(=O)O
InChIInChI=1S/C14H17BrN2O3/c1-9-5-6-17(12(9)13(18)19)14(20)16-8-10-3-2-4-11(15)7-10/h2-4,7,9,12H,5-6,8H2,1H3,(H,16,20)(H,18,19)
InChIKeyQEAPRBIKOSPBBB-UHFFFAOYSA-N
XLogP2.45
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781705
1-[(3-bromophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781629
(2S)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54595787
(2R)-1-[(3-bromophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922791
1-[(2-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782795
1-[2-(3-bromophenyl)acetyl]-3-methylpiperidine-2-carboxylic acid
CID 107069632
3-methyl-1-(3-phenylpropylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 102781918
3-methyl-1-[(4-methylphenyl)methylcarbamoyl]piperidine-2-carboxylic acid
CID 107071273
4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898818
3-methyl-1-[(3-methylthiophen-2-yl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 102782899
N-[(3-bromophenyl)methyl]azepane-1-carboxamide
CID 60605583
1-[(3-acetylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102776316

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102781965) is 1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(=O)NCc2cccc(Br)c2)C1C(=O)O.
What is the InChIKey of 1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is QEAPRBIKOSPBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O3/c1-9-5-6-17(12(9)13(18)19)14(20)16-8-10-3-2-4-11(15)7-10/h2-4,7,9,12H,5-6,8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 341.21 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102781965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).