3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid

C19H31N3O3 — CID 155034220

IUPAC3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
SMILESCCC1C(N2CCC(N3C(=O)C[C@@H]3C)CC2)CC12CCN(C(=O)O)C2
InChIInChI=1S/C19H31N3O3/c1-3-15-16(11-19(15)6-9-21(12-19)18(24)25)20-7-4-14(5-8-20)22-13(2)10-17(22)23/h13-16H,3-12H2,1-2H3,(H,24,25)/t13-,15?,16?,19?/m0/s1
InChIKeyWMCFTIFOSDBZOX-PXLHRZOGSA-N
MW349.48 g/mol
LogP2.24
Rot. Bonds3

About 3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid

3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid (PubChem CID 155034220) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
PubChem CID155034220
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Name3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid
SMILESCCC1C(N2CCC(N3C(=O)C[C@@H]3C)CC2)CC12CCN(C(=O)O)C2
InChIInChI=1S/C19H31N3O3/c1-3-15-16(11-19(15)6-9-21(12-19)18(24)25)20-7-4-14(5-8-20)22-13(2)10-17(22)23/h13-16H,3-12H2,1-2H3,(H,24,25)/t13-,15?,16?,19?/m0/s1
InChIKeyWMCFTIFOSDBZOX-PXLHRZOGSA-N
XLogP2.24
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
The IUPAC name of 3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid (CID 155034220) is 3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid.
What is the SMILES notation for 3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
The canonical SMILES for 3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid is CCC1C(N2CCC(N3C(=O)C[C@@H]3C)CC2)CC12CCN(C(=O)O)C2.
What is the InChIKey of 3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
The InChIKey is WMCFTIFOSDBZOX-PXLHRZOGSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-3-15-16(11-19(15)6-9-21(12-19)18(24)25)20-7-4-14(5-8-20)22-13(2)10-17(22)23/h13-16H,3-12H2,1-2H3,(H,24,25)/t13-,15?,16?,19?/m0/s1.
What are the key properties of 3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid?
3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid has a molecular weight of 349.48 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[4-[(2S)-2-methyl-4-oxoazetidin-1-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylic acid is sourced from PubChem (CID 155034220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).