(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid

C14H16ClNO5S — CID 142763114

IUPAC(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C1COC1
InChIInChI=1S/C14H16ClNO5S/c15-11-3-1-2-4-13(11)22(19,20)10-5-12(14(17)18)16(6-10)9-7-21-8-9/h1-4,9-10,12H,5-8H2,(H,17,18)/t10-,12+/m1/s1
InChIKeyYDXTYGRUEBWAMS-PWSUYJOCSA-N
MW345.80 g/mol
LogP1.04
Rot. Bonds4

About (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid

(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid (PubChem CID 142763114) has the molecular formula C14H16ClNO5S and a molecular weight of 345.80 g/mol. Its IUPAC name is (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
PubChem CID142763114
Molecular FormulaC14H16ClNO5S
Molecular Weight345.80 g/mol
Exact Mass345.04
IUPAC Name(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C1COC1
InChIInChI=1S/C14H16ClNO5S/c15-11-3-1-2-4-13(11)22(19,20)10-5-12(14(17)18)16(6-10)9-7-21-8-9/h1-4,9-10,12H,5-8H2,(H,17,18)/t10-,12+/m1/s1
InChIKeyYDXTYGRUEBWAMS-PWSUYJOCSA-N
XLogP1.04
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.80
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid (CID 142763114) is (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H](S(=O)(=O)c2ccccc2Cl)CN1C1COC1.
What is the InChIKey of (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is YDXTYGRUEBWAMS-PWSUYJOCSA-N. The full InChI is InChI=1S/C14H16ClNO5S/c15-11-3-1-2-4-13(11)22(19,20)10-5-12(14(17)18)16(6-10)9-7-21-8-9/h1-4,9-10,12H,5-8H2,(H,17,18)/t10-,12+/m1/s1.
What are the key properties of (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid?
(2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 345.80 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(2-chlorophenyl)sulfonyl-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 142763114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).