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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]butanamide
CID 118363196
(2R,4R)-2-[[5-[1-(tert-butylsulfinylamino)-3-cyclopropyl-1-pyridin-2-ylpropyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid
CID 137359555
(2R,4R)-2-[[4-(5-bromo-2-oxo-1-pyridinyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylic acid
CID 68805865
(2R,4R)-2-N-[5-(1-amino-3-cyclopropyl-1-pyridin-4-ylpropyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359598
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(4-cyanophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359523
sodium;tert-butyl (2R,4R)-2-[[5-(1-bromo-3-cyclopropylpropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[[5-(3-cyclopropyl-1-hydroxypropyl)-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;tert-butyl (2R,4R)-2-[[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]carbamoyl]-4-methoxypyrrolidine-1-carboxylate;(2R,4R)-N-[5-[3-cyclopropyl-1-(2-oxo-1-pyridinyl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-2-carboxamide;molecular bromine;oxido formate;phosphanyl(tritio)phosphane;1H-pyridin-2-one;hydrochloride
CID 165034106
(2R,4R)-2-N-[5-[1-amino-1-(3-cyanophenyl)-3-cyclopropylpropyl]-2-fluorophenyl]-4-methoxy-1-N-methyl-1-N-(4-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 145286613
(2R,4R)-1-N-(5-chloro-2-pyridinyl)-2-N-[5-[3-cyclopropyl-1-(ethylamino)-1-(2-methyl-4-pyridinyl)propyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 137359318
(2R,4R)-1-N-(4-chlorophenyl)-2-N-[4-[ethyl(propan-2-yl)carbamoyl]-2-fluorophenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 68808029
(2R,4R)-2-N-[5-[1-amino-1-(3H-azepin-2-yl)-3-cyclopropylpropyl]-2-fluorophenyl]-1-N-(5-chloro-2-pyridinyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 166835454
(2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126643137
(2R,4R)-2-N-[4-(5-chloro-2-oxo-1-pyridinyl)-2-fluorophenyl]-1-N-(4-chlorophenyl)-4-methoxypyrrolidine-1,2-dicarboxamide
CID 59768169

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).