(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

C17H21NO5S — CID 122112400

IUPAC(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCSc2ccc3c(c2)OCCO3)C[C@H]1C(=O)O
InChIInChI=1S/C17H21NO5S/c1-11-9-18(10-13(11)17(20)21)16(19)4-7-24-12-2-3-14-15(8-12)23-6-5-22-14/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,20,21)/t11-,13-/m1/s1
InChIKeyJATKPCMLPNARPJ-DGCLKSJQSA-N
MW351.42 g/mol
LogP2.12
Rot. Bonds5

About (3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122112400) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is (3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122112400
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESC[C@@H]1CN(C(=O)CCSc2ccc3c(c2)OCCO3)C[C@H]1C(=O)O
InChIInChI=1S/C17H21NO5S/c1-11-9-18(10-13(11)17(20)21)16(19)4-7-24-12-2-3-14-15(8-12)23-6-5-22-14/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,20,21)/t11-,13-/m1/s1
InChIKeyJATKPCMLPNARPJ-DGCLKSJQSA-N
XLogP2.12
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 122112400) is (3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is C[C@@H]1CN(C(=O)CCSc2ccc3c(c2)OCCO3)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JATKPCMLPNARPJ-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H21NO5S/c1-11-9-18(10-13(11)17(20)21)16(19)4-7-24-12-2-3-14-15(8-12)23-6-5-22-14/h2-3,8,11,13H,4-7,9-10H2,1H3,(H,20,21)/t11-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 351.42 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122112400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).