1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C14H17BrN2O4 — CID 61415270

IUPAC1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN(Cc1ccc(Br)cc1)C(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-16(7-9-2-4-10(15)5-3-9)14(21)17-8-11(18)6-12(17)13(19)20/h2-5,11-12,18H,6-8H2,1H3,(H,19,20)
InChIKeyIXBUINJVYDBMGG-UHFFFAOYSA-N
MW357.20 g/mol
LogP1.52
Rot. Bonds3

About 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 61415270) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID61415270
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Name1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCN(Cc1ccc(Br)cc1)C(=O)N1CC(O)CC1C(=O)O
InChIInChI=1S/C14H17BrN2O4/c1-16(7-9-2-4-10(15)5-3-9)14(21)17-8-11(18)6-12(17)13(19)20/h2-5,11-12,18H,6-8H2,1H3,(H,19,20)
InChIKeyIXBUINJVYDBMGG-UHFFFAOYSA-N
XLogP1.52
TPSA81.08 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 ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4R)-1-[(4-chlorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000410
1-[furan-3-ylmethyl(methyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61422268
(2S,4S)-1-[2-(4-bromophenyl)acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 30120664
4-hydroxy-1-[methyl(2-phenylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 65487736
(2S,4R)-1-[(2-fluorophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843043
(2S)-1-[(5-chlorothiophen-2-yl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61439623
(2S)-4-hydroxy-1-[methyl-[(2-methylfuran-3-yl)methyl]carbamoyl]pyrrolidine-2-carboxylic acid
CID 61423779
4-hydroxy-1-[methyl(pyridin-2-ylmethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61203228
(2R,4R)-4-hydroxy-1-[methyl(2-pyridin-4-ylethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79000392
(2S,4S)-4-hydroxy-1-[methyl(2-methylpropyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 64713208
1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63720946
(2S,4R)-1-[[2-(dimethylamino)-2-oxoethyl]-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841664

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 61415270) is 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CN(Cc1ccc(Br)cc1)C(=O)N1CC(O)CC1C(=O)O.
What is the InChIKey of 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is IXBUINJVYDBMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-16(7-9-2-4-10(15)5-3-9)14(21)17-8-11(18)6-12(17)13(19)20/h2-5,11-12,18H,6-8H2,1H3,(H,19,20).
What are the key properties of 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 357.20 g/mol, XLogP of 1.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl-methylcarbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61415270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).