methyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate

C14H22N2O3P+ — CID 178163056

IUPACmethyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate
SMILES[H]/N=C(\C(=O)OC)C(=O)C(C)CC1CCN([P+]2=CC2)CC1
InChIInChI=1S/C14H22N2O3P/c1-10(13(17)12(15)14(18)19-2)9-11-3-5-16(6-4-11)20-7-8-20/h7,10-11,15H,3-6,8-9H2,1-2H3/q+1/b15-12-
InChIKeyWKWMTBYTMMZTEF-QINSGFPZSA-N
MW297.31 g/mol
LogP1.70
Rot. Bonds6

About methyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate

methyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate (PubChem CID 178163056) has the molecular formula C14H22N2O3P+ and a molecular weight of 297.31 g/mol. Its IUPAC name is methyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate.

Molecular Properties

Compound Namemethyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate
PubChem CID178163056
Molecular FormulaC14H22N2O3P+
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Namemethyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate
SMILES[H]/N=C(\C(=O)OC)C(=O)C(C)CC1CCN([P+]2=CC2)CC1
InChIInChI=1S/C14H22N2O3P/c1-10(13(17)12(15)14(18)19-2)9-11-3-5-16(6-4-11)20-7-8-20/h7,10-11,15H,3-6,8-9H2,1-2H3/q+1/b15-12-
InChIKeyWKWMTBYTMMZTEF-QINSGFPZSA-N
XLogP1.70
TPSA70.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate?
The IUPAC name of methyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate (CID 178163056) is methyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate.
What is the SMILES notation for methyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate?
The canonical SMILES for methyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate is [H]/N=C(\C(=O)OC)C(=O)C(C)CC1CCN([P+]2=CC2)CC1.
What is the InChIKey of methyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate?
The InChIKey is WKWMTBYTMMZTEF-QINSGFPZSA-N. The full InChI is InChI=1S/C14H22N2O3P/c1-10(13(17)12(15)14(18)19-2)9-11-3-5-16(6-4-11)20-7-8-20/h7,10-11,15H,3-6,8-9H2,1-2H3/q+1/b15-12-.
What are the key properties of methyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate?
methyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate has a molecular weight of 297.31 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-imino-4-methyl-3-oxo-5-[1-(2H-phosphiren-1-ium-1-yl)piperidin-4-yl]pentanoate is sourced from PubChem (CID 178163056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).