(2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C13H19F3N2O3 — CID 124833553

IUPAC(2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(CN1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O)NCC(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)7-17-11(19)6-18-9-4-2-1-3-8(9)5-10(18)12(20)21/h8-10H,1-7H2,(H,17,19)(H,20,21)/t8-,9-,10+/m1/s1
InChIKeyHPBSLHIJACDDLD-BBBLOLIVSA-N
MW308.30 g/mol
LogP1.38
Rot. Bonds4

About (2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124833553) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is (2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124833553
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name(2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(CN1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O)NCC(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)7-17-11(19)6-18-9-4-2-1-3-8(9)5-10(18)12(20)21/h8-10H,1-7H2,(H,17,19)(H,20,21)/t8-,9-,10+/m1/s1
InChIKeyHPBSLHIJACDDLD-BBBLOLIVSA-N
XLogP1.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3aR,7aR)-1-[2-(cyclopropylmethylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124778260
1-[2-(methylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471527
1-[2-(2-methylpropylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471531
1-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469297
(2S,3aS,7aR)-1-[2-(cycloheptylamino)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125118272
(2S,3aR,7aR)-1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125144172
(2S,3aS,7aS)-1-[2-oxo-2-(3-phenylpropylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125147742
(2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149463
(2S,3aR,7aR)-1-(3,3,3-trifluoropropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833727
(2S,3aS,7aR)-1-[2-(azepan-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125119012
1-(2-oxo-2-piperidin-1-ylethyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470917
(2S,3aS,7aS)-1-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149638

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124833553) is (2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(CN1[C@@H]2CCCC[C@@H]2C[C@H]1C(=O)O)NCC(F)(F)F.
What is the InChIKey of (2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is HPBSLHIJACDDLD-BBBLOLIVSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c14-13(15,16)7-17-11(19)6-18-9-4-2-1-3-8(9)5-10(18)12(20)21/h8-10H,1-7H2,(H,17,19)(H,20,21)/t8-,9-,10+/m1/s1.
What are the key properties of (2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 308.30 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,7aR)-1-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124833553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).