(3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

C14H19NO3S — CID 72888623

IUPAC(3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cs1
InChIInChI=1S/C14H19NO3S/c1-8(2)11-5-15(6-12(11)14(17)18)13(16)10-4-9(3)19-7-10/h4,7-8,11-12H,5-6H2,1-3H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyPBEYHFXCWQFUBL-NWDGAFQWSA-N
MW281.38 g/mol
LogP2.49
Rot. Bonds3

About (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72888623) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72888623
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Name(3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cs1
InChIInChI=1S/C14H19NO3S/c1-8(2)11-5-15(6-12(11)14(17)18)13(16)10-4-9(3)19-7-10/h4,7-8,11-12H,5-6H2,1-3H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyPBEYHFXCWQFUBL-NWDGAFQWSA-N
XLogP2.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72888623) is (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2C[C@@H](C(=O)O)[C@H](C(C)C)C2)cs1.
What is the InChIKey of (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is PBEYHFXCWQFUBL-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-8(2)11-5-15(6-12(11)14(17)18)13(16)10-4-9(3)19-7-10/h4,7-8,11-12H,5-6H2,1-3H3,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 281.38 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-methylthiophene-3-carbonyl)-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72888623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).