methyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate

C19H29N2O4S+ — CID 177002449

IUPACmethyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCC(C)(C)CC1
InChIInChI=1S/C19H28N2O4S/c1-13-12-26-17(18(24)25-5)16(13)20-15(23)11-21(10-14(2)22)8-6-19(3,4)7-9-21/h12H,6-11H2,1-5H3/p+1
InChIKeyHMFMBFOMKBBBAO-UHFFFAOYSA-O
MW381.52 g/mol
LogP3.01
Rot. Bonds6

About methyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate

methyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate (PubChem CID 177002449) has the molecular formula C19H29N2O4S+ and a molecular weight of 381.52 g/mol. Its IUPAC name is methyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate
PubChem CID177002449
Molecular FormulaC19H29N2O4S+
Molecular Weight381.52 g/mol
Exact Mass381.18
IUPAC Namemethyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCC(C)(C)CC1
InChIInChI=1S/C19H28N2O4S/c1-13-12-26-17(18(24)25-5)16(13)20-15(23)11-21(10-14(2)22)8-6-19(3,4)7-9-21/h12H,6-11H2,1-5H3/p+1
InChIKeyHMFMBFOMKBBBAO-UHFFFAOYSA-O
XLogP3.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate (CID 177002449) is methyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1NC(=O)C[N+]1(CC(C)=O)CCC(C)(C)CC1.
What is the InChIKey of methyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate?
The InChIKey is HMFMBFOMKBBBAO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N2O4S/c1-13-12-26-17(18(24)25-5)16(13)20-15(23)11-21(10-14(2)22)8-6-19(3,4)7-9-21/h12H,6-11H2,1-5H3/p+1.
What are the key properties of methyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate?
methyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[4,4-dimethyl-1-(2-oxopropyl)piperidin-1-ium-1-yl]acetyl]amino]-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 177002449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).