(2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H27NO4 — CID 125152752

IUPAC(2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESC[C@@H]1CC[C@H](CCC(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)O1
InChIInChI=1S/C17H27NO4/c1-11-6-7-13(22-11)8-9-16(19)18-14-5-3-2-4-12(14)10-15(18)17(20)21/h11-15H,2-10H2,1H3,(H,20,21)/t11-,12-,13-,14+,15+/m1/s1
InChIKeyQETJVYWBIPFAFR-ZSAUSMIDSA-N
MW309.41 g/mol
LogP2.58
Rot. Bonds4

About (2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 125152752) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID125152752
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESC[C@@H]1CC[C@H](CCC(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)O1
InChIInChI=1S/C17H27NO4/c1-11-6-7-13(22-11)8-9-16(19)18-14-5-3-2-4-12(14)10-15(18)17(20)21/h11-15H,2-10H2,1H3,(H,20,21)/t11-,12-,13-,14+,15+/m1/s1
InChIKeyQETJVYWBIPFAFR-ZSAUSMIDSA-N
XLogP2.58
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid with MolForge

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Related Compounds

(2S,3aS,7aR)-1-[3-[(2S)-oxan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125148631
(2S,3aS,7aR)-1-(3-methylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124833787
1-(3-cyclopentylsulfonylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136913
(2R,3aR,7aR)-1-(3-acetylsulfanylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13069265
1-(4-ethoxybutanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 78980275
1-(3,3-dimethylbutanoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 71165580
(3S)-4-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid
CID 125153948
(3S)-4-[3-[(2S,5R)-5-methyloxolan-2-yl]propanoyl]morpholine-3-carboxylic acid
CID 125153950
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-[3-(2,2-difluoroethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 103205803
1-[4-(dipropylamino)-4-oxobutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169264
1-[5-(diethylamino)-5-oxopentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169184

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 125152752) is (2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is C[C@@H]1CC[C@H](CCC(=O)N2[C@H](C(=O)O)C[C@H]3CCCC[C@@H]32)O1.
What is the InChIKey of (2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is QETJVYWBIPFAFR-ZSAUSMIDSA-N. The full InChI is InChI=1S/C17H27NO4/c1-11-6-7-13(22-11)8-9-16(19)18-14-5-3-2-4-12(14)10-15(18)17(20)21/h11-15H,2-10H2,1H3,(H,20,21)/t11-,12-,13-,14+,15+/m1/s1.
What are the key properties of (2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aR,7aS)-1-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 2.58, 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-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 125152752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).