2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid

C14H16BrFN2O4 — CID 118008036

IUPAC2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid
SMILESCC1(O)CC(C(=O)NCc2cc(F)cc(Br)c2)N(C(=O)O)C1
InChIInChI=1S/C14H16BrFN2O4/c1-14(22)5-11(18(7-14)13(20)21)12(19)17-6-8-2-9(15)4-10(16)3-8/h2-4,11,22H,5-7H2,1H3,(H,17,19)(H,20,21)
InChIKeyWSZIAZNRCVBECD-UHFFFAOYSA-N
MW375.19 g/mol
LogP1.71
Rot. Bonds3

About 2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid

2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid (PubChem CID 118008036) has the molecular formula C14H16BrFN2O4 and a molecular weight of 375.19 g/mol. Its IUPAC name is 2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid
PubChem CID118008036
Molecular FormulaC14H16BrFN2O4
Molecular Weight375.19 g/mol
Exact Mass374.03
IUPAC Name2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid
SMILESCC1(O)CC(C(=O)NCc2cc(F)cc(Br)c2)N(C(=O)O)C1
InChIInChI=1S/C14H16BrFN2O4/c1-14(22)5-11(18(7-14)13(20)21)12(19)17-6-8-2-9(15)4-10(16)3-8/h2-4,11,22H,5-7H2,1H3,(H,17,19)(H,20,21)
InChIKeyWSZIAZNRCVBECD-UHFFFAOYSA-N
XLogP1.71
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid (CID 118008036) is 2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid is CC1(O)CC(C(=O)NCc2cc(F)cc(Br)c2)N(C(=O)O)C1.
What is the InChIKey of 2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid?
The InChIKey is WSZIAZNRCVBECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN2O4/c1-14(22)5-11(18(7-14)13(20)21)12(19)17-6-8-2-9(15)4-10(16)3-8/h2-4,11,22H,5-7H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid?
2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid has a molecular weight of 375.19 g/mol, XLogP of 1.71, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-5-fluorophenyl)methylcarbamoyl]-4-hydroxy-4-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 118008036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).