methyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate

C15H20N3O3+ — CID 18339150

IUPACmethyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate
SMILESC=CC[n+]1ccc(C(=O)N2CCN(C(=O)OC)CC2)cc1
InChIInChI=1S/C15H20N3O3/c1-3-6-16-7-4-13(5-8-16)14(19)17-9-11-18(12-10-17)15(20)21-2/h3-5,7-8H,1,6,9-12H2,2H3/q+1
InChIKeyRBPRAVPEZQDAAE-UHFFFAOYSA-N
MW290.34 g/mol
LogP0.68
Rot. Bonds3

About methyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate

methyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate (PubChem CID 18339150) has the molecular formula C15H20N3O3+ and a molecular weight of 290.34 g/mol. Its IUPAC name is methyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate
PubChem CID18339150
Molecular FormulaC15H20N3O3+
Molecular Weight290.34 g/mol
Exact Mass290.15
IUPAC Namemethyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate
SMILESC=CC[n+]1ccc(C(=O)N2CCN(C(=O)OC)CC2)cc1
InChIInChI=1S/C15H20N3O3/c1-3-6-16-7-4-13(5-8-16)14(19)17-9-11-18(12-10-17)15(20)21-2/h3-5,7-8H,1,6,9-12H2,2H3/q+1
InChIKeyRBPRAVPEZQDAAE-UHFFFAOYSA-N
XLogP0.68
TPSA53.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-(chloromethyl)benzoyl]piperazine-1-carboxylate
CID 61042721
methyl 4-(pyridine-4-carbonyl)-1,4-diazepane-1-carboxylate
CID 84549542
methyl 4-(4-butylbenzoyl)piperazine-1-carboxylate
CID 110803251
prop-2-enyl 4-[4-(methanesulfonamido)benzoyl]piperazine-1-carboxylate
CID 108568479
prop-2-enyl 4-(4-phenylbenzoyl)piperazine-1-carboxylate
CID 108567747
methyl 4-(2,6-dimethoxybenzoyl)piperazine-1-carboxylate
CID 110818263
ethyl 4-(4-methylbenzoyl)piperazine-1-carboxylate
CID 3146125
methyl 4-(3,5-dibromobenzoyl)piperazine-1-carboxylate
CID 103908088
ethyl 4-benzoylpiperazine-1-carboxylate
CID 3273572
methyl 4-(3-amino-4-bromobenzoyl)piperazine-1-carboxylate
CID 61139319
ethyl 4-[4-(methoxymethyl)benzoyl]piperazine-1-carboxylate
CID 9173331
(4-methylpiperazin-1-yl)-(4-prop-2-enoxyphenyl)methanone
CID 2995586

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate?
The IUPAC name of methyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate (CID 18339150) is methyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate.
What is the SMILES notation for methyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate?
The canonical SMILES for methyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate is C=CC[n+]1ccc(C(=O)N2CCN(C(=O)OC)CC2)cc1.
What is the InChIKey of methyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate?
The InChIKey is RBPRAVPEZQDAAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N3O3/c1-3-6-16-7-4-13(5-8-16)14(19)17-9-11-18(12-10-17)15(20)21-2/h3-5,7-8H,1,6,9-12H2,2H3/q+1.
What are the key properties of methyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate?
methyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate has a molecular weight of 290.34 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1-prop-2-enylpyridin-1-ium-4-carbonyl)piperazine-1-carboxylate is sourced from PubChem (CID 18339150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).