sodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate

C12H20NNaO4 — CID 23714031

IUPACsodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)CN1CCC(C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C12H21NO4.Na/c1-12(2,3)17-10(14)8-13-6-4-9(5-7-13)11(15)16;/h9H,4-8H2,1-3H3,(H,15,16);/q;+1/p-1
InChIKeyABRMVXSEGNIHMW-UHFFFAOYSA-M
MW265.28 g/mol
LogP-3.21
Rot. Bonds3

About sodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate

sodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate (PubChem CID 23714031) has the molecular formula C12H20NNaO4 and a molecular weight of 265.28 g/mol. Its IUPAC name is sodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namesodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate
PubChem CID23714031
Molecular FormulaC12H20NNaO4
Molecular Weight265.28 g/mol
Exact Mass265.13
IUPAC Namesodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate
SMILESCC(C)(C)OC(=O)CN1CCC(C(=O)[O-])CC1.[Na+]
InChIInChI=1S/C12H21NO4.Na/c1-12(2,3)17-10(14)8-13-6-4-9(5-7-13)11(15)16;/h9H,4-8H2,1-3H3,(H,15,16);/q;+1/p-1
InChIKeyABRMVXSEGNIHMW-UHFFFAOYSA-M
XLogP-3.21
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 5-3.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(ethoxycarbonyl)piperidine-1-acetate
CID 74605
2-(4-(Ethoxycarbonyl)piperidin-1-yl)acetic acid
CID 52903749
Methyl 4-carbethoxy-1-piperidineacetate
CID 260383
1-[2-(Tert-butoxy)-2-oxoethyl]piperidine-4-carboxylic acid
CID 18404616
Methyl 2-(4-acetylpiperidin-1-yl)acetate
CID 57941101
Methyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate
CID 296033
[4-(Ethoxycarbonyl)piperidin-1-yl]acetic acid hydrochloride
CID 71778948
Ethyl 1-(2-ethoxy-2-oxoethyl)-4-fluoropiperidine-4-carboxylate
CID 71566984
Methyl 1-[2-oxo-2-(2,2,2-trifluoroacetyl)oxyethyl]piperidine-4-carboxylate
CID 155797886
Methyl 1-(2-ethoxy-2-oxoethyl)-4-fluoropiperidine-4-carboxylate
CID 165145330
Butyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate
CID 13954143
Tert-butyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate
CID 17859271

Frequently Asked Questions

What is the IUPAC name of sodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate?
The IUPAC name of sodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate (CID 23714031) is sodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate.
What is the SMILES notation for sodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate?
The canonical SMILES for sodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate is CC(C)(C)OC(=O)CN1CCC(C(=O)[O-])CC1.[Na+].
What is the InChIKey of sodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate?
The InChIKey is ABRMVXSEGNIHMW-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H21NO4.Na/c1-12(2,3)17-10(14)8-13-6-4-9(5-7-13)11(15)16;/h9H,4-8H2,1-3H3,(H,15,16);/q;+1/p-1.
What are the key properties of sodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate?
sodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate has a molecular weight of 265.28 g/mol, XLogP of -3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylate is sourced from PubChem (CID 23714031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).