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

C15H23NO4 — CID 124917855

IUPAC(2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)C1CCOCC1
InChIInChI=1S/C15H23NO4/c17-14(10-5-7-20-8-6-10)16-12-4-2-1-3-11(12)9-13(16)15(18)19/h10-13H,1-9H2,(H,18,19)/t11-,12+,13-/m0/s1
InChIKeyVHSVGPIQEVDFSR-XQQFMLRXSA-N
MW281.35 g/mol
LogP1.66
Rot. Bonds2

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

(2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 124917855) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is (2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID124917855
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name(2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)C1CCOCC1
InChIInChI=1S/C15H23NO4/c17-14(10-5-7-20-8-6-10)16-12-4-2-1-3-11(12)9-13(16)15(18)19/h10-13H,1-9H2,(H,18,19)/t11-,12+,13-/m0/s1
InChIKeyVHSVGPIQEVDFSR-XQQFMLRXSA-N
XLogP1.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3aR,7aS)-1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 100837307
(2S,3aR,7aS)-1-(1-acetylpiperidine-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124681604
(2S,3aS,7aS)-1-[1-(cyclopropanecarbonyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 100837306
1-(oxan-4-yl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 66471724
(2S,3aS,7aS)-1-oxalo-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124734197
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
1-[methyl(oxolan-3-yl)carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 82730998
1-(1-ethyl-5-oxopyrrolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119136902
(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-[1-(1,3-benzoxazol-2-yl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125131830
1-(methylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61186665
(2S,3aR,7aR)-1-[1-(5-chloro-2-pyridinyl)piperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125152712

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of (2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 124917855) is (2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for (2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for (2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is O=C(O)[C@@H]1C[C@@H]2CCCC[C@H]2N1C(=O)C1CCOCC1.
What is the InChIKey of (2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is VHSVGPIQEVDFSR-XQQFMLRXSA-N. The full InChI is InChI=1S/C15H23NO4/c17-14(10-5-7-20-8-6-10)16-12-4-2-1-3-11(12)9-13(16)15(18)19/h10-13H,1-9H2,(H,18,19)/t11-,12+,13-/m0/s1.
What are the key properties of (2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
(2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 281.35 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,7aR)-1-(oxane-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 124917855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).