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

C13H21NO4 — CID 124671670

IUPAC(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCOCC(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C13H21NO4/c1-2-18-8-12(15)14-10-6-4-3-5-9(10)7-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)/t9-,10+,11+/m1/s1
InChIKeyBFZJMXRKIBMNJT-VWYCJHECSA-N
MW255.31 g/mol
LogP1.27
Rot. Bonds4

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

(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124671670) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124671670
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCCOCC(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21
InChIInChI=1S/C13H21NO4/c1-2-18-8-12(15)14-10-6-4-3-5-9(10)7-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)/t9-,10+,11+/m1/s1
InChIKeyBFZJMXRKIBMNJT-VWYCJHECSA-N
XLogP1.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124671670) is (2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CCOCC(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21.
What is the InChIKey of (2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is BFZJMXRKIBMNJT-VWYCJHECSA-N. The full InChI is InChI=1S/C13H21NO4/c1-2-18-8-12(15)14-10-6-4-3-5-9(10)7-11(14)13(16)17/h9-11H,2-8H2,1H3,(H,16,17)/t9-,10+,11+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 1.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aS)-1-(2-ethoxyacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124671670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).