(2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C14H23NO5S — CID 125152900

IUPAC(2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)S(=O)(=O)CC(=O)N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)O
InChIInChI=1S/C14H23NO5S/c1-9(2)21(19,20)8-13(16)15-11-6-4-3-5-10(11)7-12(15)14(17)18/h9-12H,3-8H2,1-2H3,(H,17,18)/t10-,11+,12-/m0/s1
InChIKeyRBWHFRSOYFWSKM-TUAOUCFPSA-N
MW317.41 g/mol
LogP1.05
Rot. Bonds4

About (2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125152900) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125152900
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name(2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)S(=O)(=O)CC(=O)N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)O
InChIInChI=1S/C14H23NO5S/c1-9(2)21(19,20)8-13(16)15-11-6-4-3-5-10(11)7-12(15)14(17)18/h9-12H,3-8H2,1-2H3,(H,17,18)/t10-,11+,12-/m0/s1
InChIKeyRBWHFRSOYFWSKM-TUAOUCFPSA-N
XLogP1.05
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125152900) is (2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(C)S(=O)(=O)CC(=O)N1[C@@H]2CCCC[C@H]2C[C@H]1C(=O)O.
What is the InChIKey of (2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is RBWHFRSOYFWSKM-TUAOUCFPSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-9(2)21(19,20)8-13(16)15-11-6-4-3-5-10(11)7-12(15)14(17)18/h9-12H,3-8H2,1-2H3,(H,17,18)/t10-,11+,12-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 317.41 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-(2-propan-2-ylsulfonylacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125152900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).