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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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).