(2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid

C12H13N3O5S — CID 79000325

IUPAC(2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C12H13N3O5S/c16-7-4-9(12(17)18)15(6-7)21(19,20)10-5-14-11-8(10)2-1-3-13-11/h1-3,5,7,9,16H,4,6H2,(H,13,14)(H,17,18)/t7-,9-/m1/s1
InChIKeyYDPRMDADHYLLSS-VXNVDRBHSA-N
MW311.32 g/mol
LogP-0.23
Rot. Bonds3

About (2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid

(2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid (PubChem CID 79000325) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is (2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
PubChem CID79000325
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name(2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1c[nH]c2ncccc12
InChIInChI=1S/C12H13N3O5S/c16-7-4-9(12(17)18)15(6-7)21(19,20)10-5-14-11-8(10)2-1-3-13-11/h1-3,5,7,9,16H,4,6H2,(H,13,14)(H,17,18)/t7-,9-/m1/s1
InChIKeyYDPRMDADHYLLSS-VXNVDRBHSA-N
XLogP-0.23
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid (CID 79000325) is (2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1C[C@@H](O)CN1S(=O)(=O)c1c[nH]c2ncccc12.
What is the InChIKey of (2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is YDPRMDADHYLLSS-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H13N3O5S/c16-7-4-9(12(17)18)15(6-7)21(19,20)10-5-14-11-8(10)2-1-3-13-11/h1-3,5,7,9,16H,4,6H2,(H,13,14)(H,17,18)/t7-,9-/m1/s1.
What are the key properties of (2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid?
(2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 311.32 g/mol, XLogP of -0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-hydroxy-1-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79000325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).