(3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

C17H20BrNO3S — CID 120978412

IUPAC(3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCC(Sc1ccc(Br)cc1)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C17H20BrNO3S/c1-10(23-13-6-4-12(18)5-7-13)16(20)19-8-14(11-2-3-11)15(9-19)17(21)22/h4-7,10-11,14-15H,2-3,8-9H2,1H3,(H,21,22)/t10?,14-,15+/m1/s1
InChIKeySPKUJZHCSXNUND-YJWLYOEVSA-N
MW398.32 g/mol
LogP3.50
Rot. Bonds5

About (3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (PubChem CID 120978412) has the molecular formula C17H20BrNO3S and a molecular weight of 398.32 g/mol. Its IUPAC name is (3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
PubChem CID120978412
Molecular FormulaC17H20BrNO3S
Molecular Weight398.32 g/mol
Exact Mass397.03
IUPAC Name(3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
SMILESCC(Sc1ccc(Br)cc1)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1
InChIInChI=1S/C17H20BrNO3S/c1-10(23-13-6-4-12(18)5-7-13)16(20)19-8-14(11-2-3-11)15(9-19)17(21)22/h4-7,10-11,14-15H,2-3,8-9H2,1H3,(H,21,22)/t10?,14-,15+/m1/s1
InChIKeySPKUJZHCSXNUND-YJWLYOEVSA-N
XLogP3.50
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.32
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4R)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979357
1-[2-(4-bromophenyl)sulfanylpropanoyl]pyrrolidine-3-carboxylic acid
CID 119355195
(3R,4R)-1-(2-butylsulfanylpropanoyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979823
2-(4-bromophenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one;hydrochloride
CID 119639245
2-(4-bromophenyl)sulfanyl-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 119403732
(3R,4R)-4-cyclopropyl-1-[2-(2,2-dimethylpropanoylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 120980132
(3R,4R)-4-cyclopropyl-1-(2-ethylsulfanyl-3-methylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120978673
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one
CID 78898430
(2R)-2-(4-chlorophenyl)sulfanyl-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 27210102
(3R,4R)-1-(4-bromo-1-methylpyrrole-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120978431
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
(3R,4R)-1-(5-bromo-3-methyl-1-benzofuran-2-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979209

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid (CID 120978412) is (3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is CC(Sc1ccc(Br)cc1)C(=O)N1C[C@H](C(=O)O)[C@@H](C2CC2)C1.
What is the InChIKey of (3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
The InChIKey is SPKUJZHCSXNUND-YJWLYOEVSA-N. The full InChI is InChI=1S/C17H20BrNO3S/c1-10(23-13-6-4-12(18)5-7-13)16(20)19-8-14(11-2-3-11)15(9-19)17(21)22/h4-7,10-11,14-15H,2-3,8-9H2,1H3,(H,21,22)/t10?,14-,15+/m1/s1.
What are the key properties of (3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid has a molecular weight of 398.32 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(4-bromophenyl)sulfanylpropanoyl]-4-cyclopropylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120978412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).