1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C18H29NO5 — CID 119169175

IUPAC1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(OCC1CCCCO1)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C18H29NO5/c1-12(24-11-14-7-4-5-9-23-14)17(20)19-15-8-3-2-6-13(15)10-16(19)18(21)22/h12-16H,2-11H2,1H3,(H,21,22)
InChIKeyAMRCPVHETFMTJY-UHFFFAOYSA-N
MW339.43 g/mol
LogP2.20
Rot. Bonds5

About 1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 119169175) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is 1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID119169175
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Name1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCC(OCC1CCCCO1)C(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C18H29NO5/c1-12(24-11-14-7-4-5-9-23-14)17(20)19-15-8-3-2-6-13(15)10-16(19)18(21)22/h12-16H,2-11H2,1H3,(H,21,22)
InChIKeyAMRCPVHETFMTJY-UHFFFAOYSA-N
XLogP2.20
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[2-(oxan-2-ylmethoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 119371915
(2S,3aS,7aS)-1-[3-[[(2R)-oxolan-2-yl]methoxy]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125150075
(2S,3aS,7aR)-1-[3-[(2S)-oxan-2-yl]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125148631
(3R)-4-[(2S)-2-[[(2S)-oxolan-2-yl]methoxy]propanoyl]morpholine-3-carboxylic acid
CID 125150368
(2S)-1-[(2R)-2-[(2R)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 129427663
(3S)-1-[(2S)-2-[[(2S)-oxan-2-yl]methoxy]propanoyl]piperidine-3-carboxylic acid
CID 125118958
1-[(2S)-2-amino-3-methylpentanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 61174640
1-(3-cyclopentyl-2-methylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119168991
(2S)-1-[4-[(1S,2R)-2-hydroxycyclopentyl]piperazin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]propan-1-one
CID 98772177
[(1S)-2-oxocyclohexyl] (2S)-2-[[(2R)-oxan-2-yl]methoxy]propanoate
CID 124731148
(3R)-1-[(2S)-2-[[(2S)-oxolan-2-yl]methoxy]propanoyl]pyrrolidine-3-carboxylic acid
CID 129466161
(3R)-4-[(2S)-2-[[(2R)-oxan-2-yl]methoxy]propanoyl]-3-phenylpiperazin-2-one
CID 124832520

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 119169175) is 1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is CC(OCC1CCCCO1)C(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is AMRCPVHETFMTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c1-12(24-11-14-7-4-5-9-23-14)17(20)19-15-8-3-2-6-13(15)10-16(19)18(21)22/h12-16H,2-11H2,1H3,(H,21,22).
What are the key properties of 1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 339.43 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxan-2-ylmethoxy)propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 119169175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).