ethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate

C18H23ClN3O2+ — CID 8821861

IUPACethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/C1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H22ClN3O2/c1-2-24-18(23)15(11-20)12-21-17-7-9-22(10-8-17)13-14-3-5-16(19)6-4-14/h3-6,12,15,17H,2,7-10,13H2,1H3/p+1/b21-12+/t15-/m0/s1
InChIKeyXMUJRADHSIGVJP-NGZBARDMSA-O
MW348.85 g/mol
LogP1.66
Rot. Bonds6

About ethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate

ethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate (PubChem CID 8821861) has the molecular formula C18H23ClN3O2+ and a molecular weight of 348.85 g/mol. Its IUPAC name is ethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate.

Molecular Properties

Compound Nameethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate
PubChem CID8821861
Molecular FormulaC18H23ClN3O2+
Molecular Weight348.85 g/mol
Exact Mass348.15
IUPAC Nameethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate
SMILESCCOC(=O)[C@@H](C#N)/C=N/C1CC[NH+](Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C18H22ClN3O2/c1-2-24-18(23)15(11-20)12-21-17-7-9-22(10-8-17)13-14-3-5-16(19)6-4-14/h3-6,12,15,17H,2,7-10,13H2,1H3/p+1/b21-12+/t15-/m0/s1
InChIKeyXMUJRADHSIGVJP-NGZBARDMSA-O
XLogP1.66
TPSA66.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate?
The IUPAC name of ethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate (CID 8821861) is ethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate.
What is the SMILES notation for ethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate?
The canonical SMILES for ethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate is CCOC(=O)[C@@H](C#N)/C=N/C1CC[NH+](Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of ethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate?
The InChIKey is XMUJRADHSIGVJP-NGZBARDMSA-O. The full InChI is InChI=1S/C18H22ClN3O2/c1-2-24-18(23)15(11-20)12-21-17-7-9-22(10-8-17)13-14-3-5-16(19)6-4-14/h3-6,12,15,17H,2,7-10,13H2,1H3/p+1/b21-12+/t15-/m0/s1.
What are the key properties of ethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate?
ethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate has a molecular weight of 348.85 g/mol, XLogP of 1.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3-[1-[(4-chlorophenyl)methyl]piperidin-1-ium-4-yl]imino-2-cyanopropanoate is sourced from PubChem (CID 8821861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).