2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid

C19H24BrFN2O4 — CID 174185412

IUPAC2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid
SMILESCOC1CC(C(=O)Nc2cc(C(Br)CCC3CC3)ccc2F)N(C(=O)O)C1
InChIInChI=1S/C19H24BrFN2O4/c1-27-13-9-17(23(10-13)19(25)26)18(24)22-16-8-12(5-7-15(16)21)14(20)6-4-11-2-3-11/h5,7-8,11,13-14,17H,2-4,6,9-10H2,1H3,(H,22,24)(H,25,26)
InChIKeyINGLYPQACXYSEZ-UHFFFAOYSA-N
MW443.31 g/mol
LogP4.16
Rot. Bonds7

About 2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid

2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid (PubChem CID 174185412) has the molecular formula C19H24BrFN2O4 and a molecular weight of 443.31 g/mol. Its IUPAC name is 2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid
PubChem CID174185412
Molecular FormulaC19H24BrFN2O4
Molecular Weight443.31 g/mol
Exact Mass442.09
IUPAC Name2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid
SMILESCOC1CC(C(=O)Nc2cc(C(Br)CCC3CC3)ccc2F)N(C(=O)O)C1
InChIInChI=1S/C19H24BrFN2O4/c1-27-13-9-17(23(10-13)19(25)26)18(24)22-16-8-12(5-7-15(16)21)14(20)6-4-11-2-3-11/h5,7-8,11,13-14,17H,2-4,6,9-10H2,1H3,(H,22,24)(H,25,26)
InChIKeyINGLYPQACXYSEZ-UHFFFAOYSA-N
XLogP4.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.31
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid?
The IUPAC name of 2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid (CID 174185412) is 2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid is COC1CC(C(=O)Nc2cc(C(Br)CCC3CC3)ccc2F)N(C(=O)O)C1.
What is the InChIKey of 2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid?
The InChIKey is INGLYPQACXYSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrFN2O4/c1-27-13-9-17(23(10-13)19(25)26)18(24)22-16-8-12(5-7-15(16)21)14(20)6-4-11-2-3-11/h5,7-8,11,13-14,17H,2-4,6,9-10H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid?
2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid has a molecular weight of 443.31 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 174185412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).