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

C14H17BrN2O4 — CID 107627283

IUPAC1-[(3-bromo-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Nc2cccc(Br)c2C)C1
InChIInChI=1S/C14H17BrN2O4/c1-8-10(15)4-3-5-11(8)16-14(20)17-7-9(21-2)6-12(17)13(18)19/h3-5,9,12H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyMLKWWQSAVTYHIO-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.46
Rot. Bonds3

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

1-[(3-bromo-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 107627283) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 1-[(3-bromo-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID107627283
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name1-[(3-bromo-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)Nc2cccc(Br)c2C)C1
InChIInChI=1S/C14H17BrN2O4/c1-8-10(15)4-3-5-11(8)16-14(20)17-7-9(21-2)6-12(17)13(18)19/h3-5,9,12H,6-7H2,1-2H3,(H,16,20)(H,18,19)
InChIKeyMLKWWQSAVTYHIO-UHFFFAOYSA-N
XLogP2.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-chloro-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61181381
1-[(3-bromophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61190492
1-[(5-bromo-2-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 62908098
1-[(4-bromo-3-chlorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 107614576
4-methoxy-1-(pyridin-3-ylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61189078
4-methoxy-1-[(5-methyl-3-pyridinyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 107265732
4-methoxy-1-(2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 24694266
1-(2,6-difluorobenzoyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 24697164
1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid
CID 61468601
(2S)-1-[(2,6-dibromophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107601792
2-[(3-bromo-2-methylphenyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 103925937
(2S)-4-hydroxy-1-[(2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61196296

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-bromo-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid (CID 107627283) is 1-[(3-bromo-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)Nc2cccc(Br)c2C)C1.
What is the InChIKey of 1-[(3-bromo-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is MLKWWQSAVTYHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-8-10(15)4-3-5-11(8)16-14(20)17-7-9(21-2)6-12(17)13(18)19/h3-5,9,12H,6-7H2,1-2H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(3-bromo-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid?
1-[(3-bromo-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 357.20 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2-methylphenyl)carbamoyl]-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107627283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).