2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid

C12H21NO4 — CID 140933455

IUPAC2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid
SMILESCCC1CCN(CC(=O)O)C(COC(C)=O)C1
InChIInChI=1S/C12H21NO4/c1-3-10-4-5-13(7-12(15)16)11(6-10)8-17-9(2)14/h10-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyCPUNWZOVGRUSML-UHFFFAOYSA-N
MW243.30 g/mol
LogP1.12
Rot. Bonds5

About 2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid

2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid (PubChem CID 140933455) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid
PubChem CID140933455
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid
SMILESCCC1CCN(CC(=O)O)C(COC(C)=O)C1
InChIInChI=1S/C12H21NO4/c1-3-10-4-5-13(7-12(15)16)11(6-10)8-17-9(2)14/h10-11H,3-8H2,1-2H3,(H,15,16)
InChIKeyCPUNWZOVGRUSML-UHFFFAOYSA-N
XLogP1.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

Methyl 1,4-dimethylpiperidine-2-carboxylate
CID 21341734
(s)-4-Dodecyl-5-isobutyl-2,3,5,6-tetrahydro-4h-1,4-oxazin-2-one
CID 129847203
3-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-2-carboxylic acid
CID 107072041
4-Methyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-2-carboxylic acid
CID 113583627
4-Ethyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperidine-2-carboxylic acid
CID 113584242
4-Methyl-2-morpholin-4-yl-pentanoic acid
CID 13765081
(S)-4-Methyl-2-morpholin-4-yl-pentanoic acid
CID 13765082
4-(2-Carboxyethyl)-1-[(ethoxycarbonyl)methyl]-piperidine
CID 15818985
Ethyl 1,4-dimethylpiperidine-2-carboxylate
CID 18792615
N-methyl-2-piperidylmethyl N,N-dimethylaminoacetate
CID 19753089
2-(Dimethylamino)ethyl 1,4-dimethylpiperidine-2-carboxylate
CID 19753090
2-[4-(4-Methylpentyl)morpholin-4-ium-4-yl]acetic acid
CID 20671716

Frequently Asked Questions

What is the IUPAC name of 2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid?
The IUPAC name of 2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid (CID 140933455) is 2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid?
The canonical SMILES for 2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid is CCC1CCN(CC(=O)O)C(COC(C)=O)C1.
What is the InChIKey of 2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid?
The InChIKey is CPUNWZOVGRUSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4/c1-3-10-4-5-13(7-12(15)16)11(6-10)8-17-9(2)14/h10-11H,3-8H2,1-2H3,(H,15,16).
What are the key properties of 2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid?
2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid has a molecular weight of 243.30 g/mol, XLogP of 1.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(acetyloxymethyl)-4-ethylpiperidin-1-yl]acetic acid is sourced from PubChem (CID 140933455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).