(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide

C19H25BrFN3O3 — CID 167432402

IUPAC(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C19H25BrFN3O3/c1-11(25)22-16(19(2,3)4)18(27)24-10-13(21)9-15(24)17(26)23-14-7-5-12(20)6-8-14/h5-8,13,15-16H,9-10H2,1-4H3,(H,22,25)(H,23,26)/t13-,15+,16-/m1/s1
InChIKeySKFRBLBYNQBDMP-VNQPRFMTSA-N
MW442.33 g/mol
LogP2.88
Rot. Bonds4

About (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 167432402) has the molecular formula C19H25BrFN3O3 and a molecular weight of 442.33 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide
PubChem CID167432402
Molecular FormulaC19H25BrFN3O3
Molecular Weight442.33 g/mol
Exact Mass441.11
IUPAC Name(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide
SMILESCC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccc(Br)cc1)C(C)(C)C
InChIInChI=1S/C19H25BrFN3O3/c1-11(25)22-16(19(2,3)4)18(27)24-10-13(21)9-15(24)17(26)23-14-7-5-12(20)6-8-14/h5-8,13,15-16H,9-10H2,1-4H3,(H,22,25)(H,23,26)/t13-,15+,16-/m1/s1
InChIKeySKFRBLBYNQBDMP-VNQPRFMTSA-N
XLogP2.88
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.33
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-1-[(2R)-2-acetamido-3,3-dimethylbutanoyl]-N-benzyl-4-hydroxypyrrolidine-2-carboxamide
CID 177375259
(2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126622890
tert-butyl N-[(2R)-1-[(2S,4R)-2-[(4-bromophenyl)methylcarbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 167723407
1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-[(1S)-1-(4-cyclopropylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976572
(2S,4R)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-cyanophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 175179609
1-(2-acetamido-3,3-dimethylbutanoyl)-N-[(1S)-1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 154976558
tert-butyl (4S)-4-[(4-bromophenyl)carbamoyl]-1,3-thiazolidine-3-carboxylate
CID 96564439
(2S)-1-(2-acetamido-3,3-dimethylbutanoyl)-N-(4-amino-3,4-dioxobutan-2-yl)-4-methylpyrrolidine-2-carboxamide;ethane;methylcyclobutane
CID 143354205
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-(4-bromo-3-fluorophenyl)ethyl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 170584228
bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane
CID 143734988
2-acetamido-N-(4-bromophenyl)-3-methylbutanamide
CID 17391080
1-(2-amino-3-methylbutanoyl)-N-[4-(4-bromophenyl)phenyl]pyrrolidine-2-carboxamide
CID 141292314

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide (CID 167432402) is (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)N[C@H](C(=O)N1C[C@H](F)C[C@H]1C(=O)Nc1ccc(Br)cc1)C(C)(C)C.
What is the InChIKey of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is SKFRBLBYNQBDMP-VNQPRFMTSA-N. The full InChI is InChI=1S/C19H25BrFN3O3/c1-11(25)22-16(19(2,3)4)18(27)24-10-13(21)9-15(24)17(26)23-14-7-5-12(20)6-8-14/h5-8,13,15-16H,9-10H2,1-4H3,(H,22,25)(H,23,26)/t13-,15+,16-/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 442.33 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 167432402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).