(2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C13H19N3O4S — CID 63842531

IUPAC(2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1csc(NC(=O)N2C[C@H](O)C[C@H]2C(=O)O)n1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)9-6-21-11(14-9)15-12(20)16-5-7(17)4-8(16)10(18)19/h6-8,17H,4-5H2,1-3H3,(H,18,19)(H,14,15,20)/t7-,8+/m1/s1
InChIKeyLHMVMVIRCALSAO-SFYZADRCSA-N
MW313.38 g/mol
LogP1.49
Rot. Bonds2

About (2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 63842531) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID63842531
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC(C)(C)c1csc(NC(=O)N2C[C@H](O)C[C@H]2C(=O)O)n1
InChIInChI=1S/C13H19N3O4S/c1-13(2,3)9-6-21-11(14-9)15-12(20)16-5-7(17)4-8(16)10(18)19/h6-8,17H,4-5H2,1-3H3,(H,18,19)(H,14,15,20)/t7-,8+/m1/s1
InChIKeyLHMVMVIRCALSAO-SFYZADRCSA-N
XLogP1.49
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 63842531) is (2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC(C)(C)c1csc(NC(=O)N2C[C@H](O)C[C@H]2C(=O)O)n1.
What is the InChIKey of (2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is LHMVMVIRCALSAO-SFYZADRCSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-13(2,3)9-6-21-11(14-9)15-12(20)16-5-7(17)4-8(16)10(18)19/h6-8,17H,4-5H2,1-3H3,(H,18,19)(H,14,15,20)/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 313.38 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4-tert-butyl-1,3-thiazol-2-yl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63842531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).