(3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid

C16H21NO4S — CID 120953045

IUPAC(3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(SCCC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO4S/c1-11-9-17(10-14(11)16(19)20)15(18)7-8-22-13-5-3-12(21-2)4-6-13/h3-6,11,14H,7-10H2,1-2H3,(H,19,20)/t11-,14-/m1/s1
InChIKeyFSNYLZGMJVKTCE-BXUZGUMPSA-N
MW323.41 g/mol
LogP2.36
Rot. Bonds6

About (3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120953045) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is (3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120953045
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name(3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCOc1ccc(SCCC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO4S/c1-11-9-17(10-14(11)16(19)20)15(18)7-8-22-13-5-3-12(21-2)4-6-13/h3-6,11,14H,7-10H2,1-2H3,(H,19,20)/t11-,14-/m1/s1
InChIKeyFSNYLZGMJVKTCE-BXUZGUMPSA-N
XLogP2.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952395
(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112400
6-[3-(4-methoxyphenyl)sulfanylpropanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174750
(3S,4S)-4-methyl-1-[3-(4-propan-2-ylphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 122112452
(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 119371042
3-(4-methoxyphenyl)sulfanyl-1-[3-(methylamino)piperidin-1-yl]propan-1-one
CID 119487625
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119483336
4-methyl-1-(3-phenoxypropanoyl)pyrrolidine-3-carboxylic acid
CID 63721709
1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 119175892
1-[4-(3-methoxyphenyl)piperazin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one
CID 31912861
1-(2,6-dimethylmorpholin-4-yl)-3-(4-methylphenyl)sulfanylpropan-1-one
CID 17187441
N-[1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidin-4-yl]methanesulfonamide
CID 55484464

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 120953045) is (3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid is COc1ccc(SCCC(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)cc1.
What is the InChIKey of (3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is FSNYLZGMJVKTCE-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-11-9-17(10-14(11)16(19)20)15(18)7-8-22-13-5-3-12(21-2)4-6-13/h3-6,11,14H,7-10H2,1-2H3,(H,19,20)/t11-,14-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120953045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).