1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate

C16H30N2O4 — CID 171475066

IUPAC1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCN(C)CC[N+]1(CC(=O)OC(C)(C)C)CCC(C(=O)[O-])CC1
InChIInChI=1S/C16H30N2O4/c1-16(2,3)22-14(19)12-18(11-8-17(4)5)9-6-13(7-10-18)15(20)21/h13H,6-12H2,1-5H3
InChIKeyJCGZABVNALGFCU-UHFFFAOYSA-N
MW314.43 g/mol
LogP-0.13
Rot. Bonds6

About 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate

1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate (PubChem CID 171475066) has the molecular formula C16H30N2O4 and a molecular weight of 314.43 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate
PubChem CID171475066
Molecular FormulaC16H30N2O4
Molecular Weight314.43 g/mol
Exact Mass314.22
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate
SMILESCN(C)CC[N+]1(CC(=O)OC(C)(C)C)CCC(C(=O)[O-])CC1
InChIInChI=1S/C16H30N2O4/c1-16(2,3)22-14(19)12-18(11-8-17(4)5)9-6-13(7-10-18)15(20)21/h13H,6-12H2,1-5H3
InChIKeyJCGZABVNALGFCU-UHFFFAOYSA-N
XLogP-0.13
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 5-0.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate with MolForge

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Related Compounds

Ethyl 4-(ethoxycarbonyl)piperidine-1-acetate
CID 74605
Methyl 4-carbethoxy-1-piperidineacetate
CID 260383
1-[2-(Tert-butoxy)-2-oxoethyl]piperidine-4-carboxylic acid
CID 18404616
Methyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate
CID 296033
1-[2-(Dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid;2,2,2-trifluoroacetate
CID 166463606
Butyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate
CID 13954143
Tert-butyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate
CID 17859271
Sodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate
CID 23714031
Ethyl 1-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperidine-4-carboxylate
CID 47811065
Methyl 1-(2-tert-butoxy-2-oxoethyl)piperidine-4-carboxylate
CID 53742937
Ethyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate
CID 53995011
Tert-butyl 1-(2-methoxyethyl)piperidine-4-carboxylate
CID 60043480

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate (CID 171475066) is 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate is CN(C)CC[N+]1(CC(=O)OC(C)(C)C)CCC(C(=O)[O-])CC1.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
The InChIKey is JCGZABVNALGFCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O4/c1-16(2,3)22-14(19)12-18(11-8-17(4)5)9-6-13(7-10-18)15(20)21/h13H,6-12H2,1-5H3.
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate?
1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate has a molecular weight of 314.43 g/mol, XLogP of -0.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylate is sourced from PubChem (CID 171475066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).