3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid

C14H24N2O6 — CID 122018248

IUPAC3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid
SMILESCCOC(=O)C1(COC)CCCN(C(=O)NCCC(=O)O)C1
InChIInChI=1S/C14H24N2O6/c1-3-22-12(19)14(10-21-2)6-4-8-16(9-14)13(20)15-7-5-11(17)18/h3-10H2,1-2H3,(H,15,20)(H,17,18)
InChIKeyNJTMSMXIIOAABH-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.46
Rot. Bonds7

About 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid

3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid (PubChem CID 122018248) has the molecular formula C14H24N2O6 and a molecular weight of 316.35 g/mol. Its IUPAC name is 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid
PubChem CID122018248
Molecular FormulaC14H24N2O6
Molecular Weight316.35 g/mol
Exact Mass316.16
IUPAC Name3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid
SMILESCCOC(=O)C1(COC)CCCN(C(=O)NCCC(=O)O)C1
InChIInChI=1S/C14H24N2O6/c1-3-22-12(19)14(10-21-2)6-4-8-16(9-14)13(20)15-7-5-11(17)18/h3-10H2,1-2H3,(H,15,20)(H,17,18)
InChIKeyNJTMSMXIIOAABH-UHFFFAOYSA-N
XLogP0.46
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]cyclobutyl]-ethylamino]acetic acid
CID 122025961
ethyl 3-benzyl-1-(ethylcarbamoyl)piperidine-3-carboxylate
CID 45244971
3-[(4,4-diethylazepane-1-carbonyl)amino]propanoic acid
CID 122018412
ethyl (3S)-1-(butylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
CID 26411465
1-(3-aminopropylcarbamoyl)-3-ethylpiperidine-3-carboxylic acid
CID 63137242
ethyl (3S)-1-[(2-ethoxy-2-oxoethyl)carbamoyl]-3-[(2-methylphenyl)methyl]piperidine-3-carboxylate
CID 42462822
3-ethyl-1-(2-methylsulfanylethylcarbamoyl)piperidine-3-carboxylic acid
CID 63960365
3-[(3-methoxy-3-methylazetidine-1-carbonyl)amino]propanoic acid
CID 122017931
ethyl 3-benzyl-1-[(2,3-dimethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 45249170
6-[3-ethoxycarbonyl-3-(methoxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
CID 122057167
3-[(4-ethylpiperazine-1-carbonyl)amino]propanoic acid
CID 61190436
3-[[3-(hydroxymethyl)-3-phenylpiperidine-1-carbonyl]amino]propanoic acid
CID 122018216

Frequently Asked Questions

What is the IUPAC name of 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid (CID 122018248) is 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid is CCOC(=O)C1(COC)CCCN(C(=O)NCCC(=O)O)C1.
What is the InChIKey of 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid?
The InChIKey is NJTMSMXIIOAABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O6/c1-3-22-12(19)14(10-21-2)6-4-8-16(9-14)13(20)15-7-5-11(17)18/h3-10H2,1-2H3,(H,15,20)(H,17,18).
What are the key properties of 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid?
3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid has a molecular weight of 316.35 g/mol, XLogP of 0.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-ethoxycarbonyl-3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122018248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).