(3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid

C19H19BrN2O2 — CID 167884859

IUPAC(3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C/C=C/c2ccncc2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O2/c20-16-5-3-15(4-6-16)17-12-22(13-18(17)19(23)24)11-1-2-14-7-9-21-10-8-14/h1-10,17-18H,11-13H2,(H,23,24)/b2-1+/t17-,18+/m0/s1
InChIKeyGRRDNVXYPVQAMK-YBGHRMDUSA-N
MW387.28 g/mol
LogP3.66
Rot. Bonds5

About (3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid (PubChem CID 167884859) has the molecular formula C19H19BrN2O2 and a molecular weight of 387.28 g/mol. Its IUPAC name is (3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid
PubChem CID167884859
Molecular FormulaC19H19BrN2O2
Molecular Weight387.28 g/mol
Exact Mass386.06
IUPAC Name(3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C/C=C/c2ccncc2)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C19H19BrN2O2/c20-16-5-3-15(4-6-16)17-12-22(13-18(17)19(23)24)11-1-2-14-7-9-21-10-8-14/h1-10,17-18H,11-13H2,(H,23,24)/b2-1+/t17-,18+/m0/s1
InChIKeyGRRDNVXYPVQAMK-YBGHRMDUSA-N
XLogP3.66
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.28
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-4-(4-bromophenyl)-1-[2-(4-chloropyrazol-1-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 136583297
(3S,4R)-1-[3-(dimethylsulfamoyl)propyl]-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 86283661
4-[(E)-3-pyridin-4-ylprop-2-enyl]morpholine-2-carboxamide
CID 167822287
(4-bromophenyl)-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methanone
CID 1227467
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
trans-(1R,2R)-2-pyridin-4-ylcyclopropane-1-carboxylic acid
CID 39235850
1-(2,5-dimethylfuran-3-carbonyl)-4-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 78086001
(3S,4R)-1-benzyl-4-phenylpyrrolidine-3-carboxylic acid
CID 12922299
[(3R,4R)-4-phenyl-1-[(E)-3-phenylprop-2-enyl]pyrrolidin-3-yl]methanamine
CID 120769292
trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887
N-[(3S,4R)-1-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
CID 70756106
(3S,4S)-1-benzyl-4-(4-methylphenyl)pyrrolidine-3-carboxylic acid
CID 124708767

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid (CID 167884859) is (3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C/C=C/c2ccncc2)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of (3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid?
The InChIKey is GRRDNVXYPVQAMK-YBGHRMDUSA-N. The full InChI is InChI=1S/C19H19BrN2O2/c20-16-5-3-15(4-6-16)17-12-22(13-18(17)19(23)24)11-1-2-14-7-9-21-10-8-14/h1-10,17-18H,11-13H2,(H,23,24)/b2-1+/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid has a molecular weight of 387.28 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-bromophenyl)-1-[(E)-3-pyridin-4-ylprop-2-enyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167884859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).