(3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid

C11H17N3O2S — CID 72902224

IUPAC(3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(c2nnc(C)s2)C[C@H]1C(=O)O
InChIInChI=1S/C11H17N3O2S/c1-3-4-8-5-14(6-9(8)10(15)16)11-13-12-7(2)17-11/h8-9H,3-6H2,1-2H3,(H,15,16)/t8-,9-/m1/s1
InChIKeyFEEOCWPVMDYCCC-RKDXNWHRSA-N
MW255.34 g/mol
LogP1.78
Rot. Bonds4

About (3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 72902224) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is (3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid
PubChem CID72902224
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name(3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(c2nnc(C)s2)C[C@H]1C(=O)O
InChIInChI=1S/C11H17N3O2S/c1-3-4-8-5-14(6-9(8)10(15)16)11-13-12-7(2)17-11/h8-9H,3-6H2,1-2H3,(H,15,16)/t8-,9-/m1/s1
InChIKeyFEEOCWPVMDYCCC-RKDXNWHRSA-N
XLogP1.78
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid (CID 72902224) is (3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(c2nnc(C)s2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is FEEOCWPVMDYCCC-RKDXNWHRSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-4-8-5-14(6-9(8)10(15)16)11-13-12-7(2)17-11/h8-9H,3-6H2,1-2H3,(H,15,16)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-methyl-1,3,4-thiadiazol-2-yl)-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72902224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).