ethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate

C16H23N3O3 — CID 153362210

IUPACethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ccc(C=O)cn2)[C@H](C)C1
InChIInChI=1S/C16H23N3O3/c1-3-22-16(21)6-7-18-8-9-19(13(2)11-18)15-5-4-14(12-20)10-17-15/h4-5,10,12-13H,3,6-9,11H2,1-2H3/t13-/m1/s1
InChIKeyRQHNZCIPDTVUHE-CYBMUJFWSA-N
MW305.38 g/mol
LogP1.36
Rot. Bonds6

About ethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate

ethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate (PubChem CID 153362210) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is ethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate
PubChem CID153362210
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Nameethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCN(c2ccc(C=O)cn2)[C@H](C)C1
InChIInChI=1S/C16H23N3O3/c1-3-22-16(21)6-7-18-8-9-19(13(2)11-18)15-5-4-14(12-20)10-17-15/h4-5,10,12-13H,3,6-9,11H2,1-2H3/t13-/m1/s1
InChIKeyRQHNZCIPDTVUHE-CYBMUJFWSA-N
XLogP1.36
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)pyridine-3-carbaldehyde
CID 102884285
ethyl 3-(6,8-dioxo-7-phenyl-1,3,4,8a-tetrahydropyrrolo[1,2-a]pyrazin-2-yl)propanoate
CID 102170560
6-(4-ethyl-3-methylpiperazin-1-yl)pyridine-3-carbaldehyde
CID 80631815
tert-butyl (2R)-4-(3-ethoxy-3-oxopropyl)-2-methylpiperazine-1-carboxylate
CID 130211602
ethyl 3-[3-(3-ethoxy-3-oxopropyl)imidazolidin-1-yl]propanoate
CID 139659008
7-ethyl-2-methyl-1,4-bis(5-methyl-2-pyridinyl)-1,4,7-triazonane
CID 18459724
ethyl 3-[4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methylpyrrolidin-1-yl)methyl]-2,3-dihydro-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazin-1-yl]propanoate
CID 138639649
3-[3-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propanoic acid
CID 146141686
6-(4-ethoxypiperidin-1-yl)pyridine-3-carbaldehyde
CID 80638673
ethyl 3-[3-[[5-(4-tert-butylcyclohexyl)oxy-2-pyridinyl]amino]piperidin-1-yl]propanoate
CID 90176828
ethyl 3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]propanoate
CID 25113400
ethyl 3-[3-(dimethylamino)pyrrolidin-1-yl]propanoate
CID 63164459

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate?
The IUPAC name of ethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate (CID 153362210) is ethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate?
The canonical SMILES for ethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ccc(C=O)cn2)[C@H](C)C1.
What is the InChIKey of ethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate?
The InChIKey is RQHNZCIPDTVUHE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-3-22-16(21)6-7-18-8-9-19(13(2)11-18)15-5-4-14(12-20)10-17-15/h4-5,10,12-13H,3,6-9,11H2,1-2H3/t13-/m1/s1.
What are the key properties of ethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate?
ethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate has a molecular weight of 305.38 g/mol, XLogP of 1.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R)-4-(5-formyl-2-pyridinyl)-3-methylpiperazin-1-yl]propanoate is sourced from PubChem (CID 153362210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).