methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

C19H29N2O3+ — CID 8742170

IUPACmethyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H28N2O3/c1-19(2,3)15-5-7-16(8-6-15)20-17(22)13-21-11-9-14(10-12-21)18(23)24-4/h5-8,14H,9-13H2,1-4H3,(H,20,22)/p+1
InChIKeyJRNZTKIRTSRGCD-UHFFFAOYSA-O
MW333.45 g/mol
LogP1.39
Rot. Bonds4

About methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate

methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 8742170) has the molecular formula C19H29N2O3+ and a molecular weight of 333.45 g/mol. Its IUPAC name is methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID8742170
Molecular FormulaC19H29N2O3+
Molecular Weight333.45 g/mol
Exact Mass333.22
IUPAC Namemethyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCOC(=O)C1CC[NH+](CC(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIInChI=1S/C19H28N2O3/c1-19(2,3)15-5-7-16(8-6-15)20-17(22)13-21-11-9-14(10-12-21)18(23)24-4/h5-8,14H,9-13H2,1-4H3,(H,20,22)/p+1
InChIKeyJRNZTKIRTSRGCD-UHFFFAOYSA-O
XLogP1.39
TPSA59.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.45
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[2-[4-(difluoromethoxy)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8742588
methyl 1-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 2442356
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidine-4-carboxylate
CID 8742171
methyl 1-[2-(3-bromo-4-methylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8741932
2-(4-acetylpiperazin-1-ium-1-yl)-N-(4-tert-butylphenyl)acetamide
CID 8904245
ethyl 1-[2-(4-ethoxyanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931548
methyl 1-[2-(2-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8754732
ethyl 1-[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidin-1-ium-4-carboxylate
CID 8931490
methyl 1-[2-oxo-2-(2,4,6-trichloroanilino)ethyl]piperidin-1-ium-4-carboxylate
CID 8001387
methyl 4-[[2-[4-(phenylcarbamoyl)piperidin-1-ium-1-yl]acetyl]amino]benzoate
CID 9134299
ethyl 1-[2-oxo-2-[4-(pyrrolidin-1-ium-1-ylmethyl)anilino]ethyl]piperidin-1-ium-4-carboxylate
CID 8773037
N-[2-(4-tert-butylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 110687174

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 8742170) is methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is COC(=O)C1CC[NH+](CC(=O)Nc2ccc(C(C)(C)C)cc2)CC1.
What is the InChIKey of methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is JRNZTKIRTSRGCD-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H28N2O3/c1-19(2,3)15-5-7-16(8-6-15)20-17(22)13-21-11-9-14(10-12-21)18(23)24-4/h5-8,14H,9-13H2,1-4H3,(H,20,22)/p+1.
What are the key properties of methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate?
methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 333.45 g/mol, XLogP of 1.39, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-tert-butylanilino)-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 8742170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).