(2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C17H28N2O3 — CID 129429401

IUPAC(2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)N1CCC[C@H](N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)O)C1=O
InChIInChI=1S/C17H28N2O3/c1-11(2)18-9-5-8-14(16(18)20)19-13-7-4-3-6-12(13)10-15(19)17(21)22/h11-15H,3-10H2,1-2H3,(H,21,22)/t12-,13+,14-,15-/m0/s1
InChIKeyPDRWNGYVYJBXLZ-XGUBFFRZSA-N
MW308.42 g/mol
LogP2.10
Rot. Bonds3

About (2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

(2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 129429401) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID129429401
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name(2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(C)N1CCC[C@H](N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)O)C1=O
InChIInChI=1S/C17H28N2O3/c1-11(2)18-9-5-8-14(16(18)20)19-13-7-4-3-6-12(13)10-15(19)17(21)22/h11-15H,3-10H2,1-2H3,(H,21,22)/t12-,13+,14-,15-/m0/s1
InChIKeyPDRWNGYVYJBXLZ-XGUBFFRZSA-N
XLogP2.10
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-(1-propan-2-ylpiperidin-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470135
1-cyclopentyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66470314
(2R,3aR,7aR)-1-methyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 11286855
1-(2-hydroxycycloheptyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469494
1-(oxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471724
1-(4-ethylcyclohexyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469308
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-tert-butyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 59450731
(2S)-1-[(2S)-2-aminopropanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 13146116
1-(5,5-dimethylthian-3-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 79947318
1-[2-oxo-2-(propan-2-ylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66469297
(2S,3aS,7aS)-1-oxalo-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124734197

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 129429401) is (2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(C)N1CCC[C@H](N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)O)C1=O.
What is the InChIKey of (2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is PDRWNGYVYJBXLZ-XGUBFFRZSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-11(2)18-9-5-8-14(16(18)20)19-13-7-4-3-6-12(13)10-15(19)17(21)22/h11-15H,3-10H2,1-2H3,(H,21,22)/t12-,13+,14-,15-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 308.42 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-[(3S)-2-oxo-1-propan-2-ylpiperidin-3-yl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 129429401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).