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

C16H31N2O4+ — CID 166463607

IUPAC1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid
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/p+1
InChIKeyJCGZABVNALGFCU-UHFFFAOYSA-O
MW315.43 g/mol
LogP1.20
Rot. Bonds6

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

1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid (PubChem CID 166463607) has the molecular formula C16H31N2O4+ and a molecular weight of 315.43 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid
PubChem CID166463607
Molecular FormulaC16H31N2O4+
Molecular Weight315.43 g/mol
Exact Mass315.23
IUPAC Name1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid
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/p+1
InChIKeyJCGZABVNALGFCU-UHFFFAOYSA-O
XLogP1.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.43
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(Tert-butoxy)-2-oxoethyl]piperidine-4-carboxylic acid
CID 18404616
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
Tert-butyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate
CID 17859271
1-(2-Ethoxy-2-oxoethyl)piperidine-4-carboxylic acid
CID 18783863
Sodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate
CID 23714031
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
1-[2-[(2-Methylpropan-2-yl)oxy]ethyl]piperidine-4-carboxylic acid
CID 57632489
2-[4-(tert-Butoxycarbonyl)-1-piperidyl]acetic Acid
CID 66587889
1-[1-[(2-Methylpropan-2-yl)oxy]-1-oxopropan-2-yl]piperidine-4-carboxylic acid
CID 68803778
1-(2-{[(Tert-butoxy)carbonyl](methyl)amino}acetyl)piperidine-4-carboxylic acid
CID 68843704
1-(2-Ethoxy-2-oxoethyl)piperidine-4-carboxylic acid;hydron;chloride
CID 70072018

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-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid (CID 166463607) is 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid 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-carboxylic acid?
The InChIKey is JCGZABVNALGFCU-UHFFFAOYSA-O. 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/p+1.
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid?
1-[2-(dimethylamino)ethyl]-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-ium-4-carboxylic acid has a molecular weight of 315.43 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-carboxylic acid is sourced from PubChem (CID 166463607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).