2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid

C16H28N2O3 — CID 102899178

IUPAC2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(CC2CCC3(CCCC3)O2)CC1
InChIInChI=1S/C16H28N2O3/c1-13(15(19)20)18-10-8-17(9-11-18)12-14-4-7-16(21-14)5-2-3-6-16/h13-14H,2-12H2,1H3,(H,19,20)
InChIKeyCEXOSACIXNCVPZ-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.57
Rot. Bonds4

About 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid

2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid (PubChem CID 102899178) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid
PubChem CID102899178
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Name2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(CC2CCC3(CCCC3)O2)CC1
InChIInChI=1S/C16H28N2O3/c1-13(15(19)20)18-10-8-17(9-11-18)12-14-4-7-16(21-14)5-2-3-6-16/h13-14H,2-12H2,1H3,(H,19,20)
InChIKeyCEXOSACIXNCVPZ-UHFFFAOYSA-N
XLogP1.57
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 55091476
1-(1-oxaspiro[4.5]decan-2-ylmethyl)piperidine-4-carboxylic acid
CID 102899119
1-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperidin-4-ol
CID 102900018
(3S,4S)-4-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 114086267
3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfinyl)butanoic acid
CID 102899718
2-[1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidin-3-yl]acetic acid
CID 102899235
3-amino-1-(1-oxaspiro[4.5]decan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 107324451
(2S)-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)propanoic acid
CID 102896242
N'-hydroxy-2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]ethanimidamide
CID 102898294
2-methyl-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine-3-carboxylic acid
CID 102899249
3-chloro-1-(1-oxaspiro[4.4]nonan-2-ylmethyl)pyrrolidine
CID 102900770
3-methyl-2-(1-oxaspiro[4.4]nonan-2-ylmethylsulfanyl)butanoic acid
CID 102896298

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid (CID 102899178) is 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(CC2CCC3(CCCC3)O2)CC1.
What is the InChIKey of 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid?
The InChIKey is CEXOSACIXNCVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-13(15(19)20)18-10-8-17(9-11-18)12-14-4-7-16(21-14)5-2-3-6-16/h13-14H,2-12H2,1H3,(H,19,20).
What are the key properties of 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid?
2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid has a molecular weight of 296.41 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-oxaspiro[4.4]nonan-2-ylmethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 102899178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).