(3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid

C13H22N2O5 — CID 81126397

IUPAC(3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCCOC(=O)CN(CC)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C13H22N2O5/c1-3-14(9-11(16)20-4-2)13(19)15-7-5-6-10(8-15)12(17)18/h10H,3-9H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyWOWXRWDNCYCJJM-JTQLQIEISA-N
MW286.33 g/mol
LogP0.79
Rot. Bonds5

About (3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid

(3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid (PubChem CID 81126397) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is (3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid
PubChem CID81126397
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name(3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid
SMILESCCOC(=O)CN(CC)C(=O)N1CCC[C@H](C(=O)O)C1
InChIInChI=1S/C13H22N2O5/c1-3-14(9-11(16)20-4-2)13(19)15-7-5-6-10(8-15)12(17)18/h10H,3-9H2,1-2H3,(H,17,18)/t10-/m0/s1
InChIKeyWOWXRWDNCYCJJM-JTQLQIEISA-N
XLogP0.79
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-[(2-ethoxy-2-oxoethyl)-propylcarbamoyl]piperidine-3-carboxylic acid
CID 81119933
(3R)-1-[(2-amino-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid
CID 103103373
(3S)-1-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]piperidine-3-carboxylic acid
CID 81118602
2-[(3-ethoxycarbonylpiperidine-1-carbonyl)-ethylamino]acetic acid
CID 61188372
ethyl (3S)-1-(diethylcarbamoyl)piperidine-3-carboxylate
CID 7378827
1-(4-ethoxy-4-oxobutanoyl)piperidine-3-carboxylic acid
CID 43355863
(3R)-1-(dipropylcarbamoyl)piperidine-3-carboxylic acid
CID 28512445
(3R)-1-[ethyl-(2-hydroxy-2-methylpropyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120005
N,N-diethyl-3-(N'-hydroxycarbamimidoyl)piperidine-1-carboxamide
CID 79162286
1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylic acid
CID 170458411
2-[cyclopropyl-[1-(diethylcarbamoyl)piperidine-3-carbonyl]amino]acetic acid
CID 75418047
2-[[1-(diethylcarbamoyl)piperidine-3-carbonyl]-propylamino]acetic acid
CID 75383592

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid (CID 81126397) is (3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid is CCOC(=O)CN(CC)C(=O)N1CCC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid?
The InChIKey is WOWXRWDNCYCJJM-JTQLQIEISA-N. The full InChI is InChI=1S/C13H22N2O5/c1-3-14(9-11(16)20-4-2)13(19)15-7-5-6-10(8-15)12(17)18/h10H,3-9H2,1-2H3,(H,17,18)/t10-/m0/s1.
What are the key properties of (3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid?
(3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 0.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-ethoxy-2-oxoethyl)-ethylcarbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81126397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).