1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C14H17BrN2O4 — CID 122007027

IUPAC1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2ccc(O)c(Br)c2)C1
InChIInChI=1S/C14H17BrN2O4/c1-14(12(19)20)4-5-17(8-14)13(21)16-7-9-2-3-11(18)10(15)6-9/h2-3,6,18H,4-5,7-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyKMXDKWVEJIOOLS-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.16
Rot. Bonds3

About 1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122007027) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122007027
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)NCc2ccc(O)c(Br)c2)C1
InChIInChI=1S/C14H17BrN2O4/c1-14(12(19)20)4-5-17(8-14)13(21)16-7-9-2-3-11(18)10(15)6-9/h2-3,6,18H,4-5,7-8H2,1H3,(H,16,21)(H,19,20)
InChIKeyKMXDKWVEJIOOLS-UHFFFAOYSA-N
XLogP2.16
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
3-methyl-1-[[4-(propylamino)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122011901
3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001351
3-methyl-1-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122009779
1-[[3-(ethylsulfamoyl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122017256
3-methyl-1-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122000591
3-methyl-1-[(3-pyridin-3-ylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122010194
1-[[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010098
3-methyl-1-(pyridin-4-ylmethylcarbamoyl)piperidine-3-carboxylic acid
CID 63136006
1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010820
(3S)-1-[4-(acetamidomethyl)benzoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124681968

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122007027) is 1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)NCc2ccc(O)c(Br)c2)C1.
What is the InChIKey of 1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is KMXDKWVEJIOOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-14(12(19)20)4-5-17(8-14)13(21)16-7-9-2-3-11(18)10(15)6-9/h2-3,6,18H,4-5,7-8H2,1H3,(H,16,21)(H,19,20).
What are the key properties of 1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 357.20 g/mol, XLogP of 2.16, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-hydroxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122007027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).