1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone

C17H30N2O3 — CID 95223724

IUPAC1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCCOCCN1CCC=C([C@@H]2CCCCN2C(=O)COC)C1
InChIInChI=1S/C17H30N2O3/c1-3-22-12-11-18-9-6-7-15(13-18)16-8-4-5-10-19(16)17(20)14-21-2/h7,16H,3-6,8-14H2,1-2H3/t16-/m0/s1
InChIKeyMHKWQJKGGPZMPV-INIZCTEOSA-N
MW310.44 g/mol
LogP1.68
Rot. Bonds7

About 1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone

1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone (PubChem CID 95223724) has the molecular formula C17H30N2O3 and a molecular weight of 310.44 g/mol. Its IUPAC name is 1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone
PubChem CID95223724
Molecular FormulaC17H30N2O3
Molecular Weight310.44 g/mol
Exact Mass310.23
IUPAC Name1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone
SMILESCCOCCN1CCC=C([C@@H]2CCCCN2C(=O)COC)C1
InChIInChI=1S/C17H30N2O3/c1-3-22-12-11-18-9-6-7-15(13-18)16-8-4-5-10-19(16)17(20)14-21-2/h7,16H,3-6,8-14H2,1-2H3/t16-/m0/s1
InChIKeyMHKWQJKGGPZMPV-INIZCTEOSA-N
XLogP1.68
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone (CID 95223724) is 1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone is CCOCCN1CCC=C([C@@H]2CCCCN2C(=O)COC)C1.
What is the InChIKey of 1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone?
The InChIKey is MHKWQJKGGPZMPV-INIZCTEOSA-N. The full InChI is InChI=1S/C17H30N2O3/c1-3-22-12-11-18-9-6-7-15(13-18)16-8-4-5-10-19(16)17(20)14-21-2/h7,16H,3-6,8-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone?
1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone has a molecular weight of 310.44 g/mol, XLogP of 1.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[1-(2-ethoxyethyl)-3,6-dihydro-2H-pyridin-5-yl]piperidin-1-yl]-2-methoxyethanone is sourced from PubChem (CID 95223724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).