(3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid

C17H22N2O3S — CID 110203778

IUPAC(3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)N1CCSCC1
InChIInChI=1S/C17H22N2O3S/c20-16(19-6-8-23-9-7-19)14-11-18(12-15(14)17(21)22)10-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyVDOLVQLHVSOPQU-LSDHHAIUSA-N
MW334.44 g/mol
LogP1.39
Rot. Bonds4

About (3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 110203778) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID110203778
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC Name(3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)N1CCSCC1
InChIInChI=1S/C17H22N2O3S/c20-16(19-6-8-23-9-7-19)14-11-18(12-15(14)17(21)22)10-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,21,22)/t14-,15+/m0/s1
InChIKeyVDOLVQLHVSOPQU-LSDHHAIUSA-N
XLogP1.39
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 110203778) is (3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2ccccc2)C[C@@H]1C(=O)N1CCSCC1.
What is the InChIKey of (3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VDOLVQLHVSOPQU-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H22N2O3S/c20-16(19-6-8-23-9-7-19)14-11-18(12-15(14)17(21)22)10-13-4-2-1-3-5-13/h1-5,14-15H,6-12H2,(H,21,22)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 334.44 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(thiomorpholine-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 110203778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).