1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid

C12H21NO4 — CID 18404616

IUPAC1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)CN1CCC(C(=O)O)CC1
InChIInChI=1S/C12H21NO4/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)
InChIKeyZJKLCKHPWZDBIA-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.12
Rot. Bonds3

About 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid

1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid (PubChem CID 18404616) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid
PubChem CID18404616
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)CN1CCC(C(=O)O)CC1
InChIInChI=1S/C12H21NO4/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)
InChIKeyZJKLCKHPWZDBIA-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(Carboxymethyl)piperidine-4-carboxylic acid
CID 1207788
1-(2-Methoxyethyl)piperidine-4-carboxylic acid hydrochloride
CID 45075032
Methyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate
CID 296033
[4-(Ethoxycarbonyl)piperidin-1-yl]acetic acid hydrochloride
CID 71778948
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 2-(4-(hydroxymethyl)piperidin-1-yl)acetate
CID 60768604
Butyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate
CID 13954143
Tert-butyl 1-(2-ethoxy-2-oxoethyl)piperidine-4-carboxylate
CID 17859271
1-(2-Ethoxy-2-oxoethyl)piperidine-4-carboxylic acid
CID 18783863

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid (CID 18404616) is 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid is CC(C)(C)OC(=O)CN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid?
The InChIKey is ZJKLCKHPWZDBIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/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).
What are the key properties of 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid?
1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid has a molecular weight of 243.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 18404616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).