1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid

C13H15BrN2O4 — CID 61190492

IUPAC1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Nc2cccc(Br)c2)C1
InChIInChI=1S/C13H15BrN2O4/c1-20-10-6-11(12(17)18)16(7-10)13(19)15-9-4-2-3-8(14)5-9/h2-5,10-11H,6-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyWZSORVPXFIAUKP-UHFFFAOYSA-N
MW343.18 g/mol
LogP2.15
Rot. Bonds3

About 1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid

1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 61190492) has the molecular formula C13H15BrN2O4 and a molecular weight of 343.18 g/mol. Its IUPAC name is 1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID61190492
Molecular FormulaC13H15BrN2O4
Molecular Weight343.18 g/mol
Exact Mass342.02
IUPAC Name1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Nc2cccc(Br)c2)C1
InChIInChI=1S/C13H15BrN2O4/c1-20-10-6-11(12(17)18)16(7-10)13(19)15-9-4-2-3-8(14)5-9/h2-5,10-11H,6-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyWZSORVPXFIAUKP-UHFFFAOYSA-N
XLogP2.15
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 107614576
1-[(5-bromo-2-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 62908098
4-methoxy-1-(pyridin-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61189078
1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61468601
1-[(3-bromo-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 107627283
4-methoxy-1-[(5-methyl-3-pyridinyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107265732
1-[(3-bromophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61191507
1-[(3-chloro-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61181381
(2S,4R)-1-[(3-acetylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843514
(2R,4R)-1-[(3-acetylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000304
1-(3,5-dibromobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 107971197
1-[(3-chlorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 16775382

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 61190492) is 1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)Nc2cccc(Br)c2)C1.
What is the InChIKey of 1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is WZSORVPXFIAUKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O4/c1-20-10-6-11(12(17)18)16(7-10)13(19)15-9-4-2-3-8(14)5-9/h2-5,10-11H,6-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 343.18 g/mol, XLogP of 2.15, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61190492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).