3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid

C12H21N3O5 — CID 28510705

IUPAC3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid
SMILESCCOC(=O)N1CCC(NC(=O)NCCC(=O)O)CC1
InChIInChI=1S/C12H21N3O5/c1-2-20-12(19)15-7-4-9(5-8-15)14-11(18)13-6-3-10(16)17/h9H,2-8H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyXBGYJZVCXWKJGF-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.38
Rot. Bonds5

About 3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid

3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid (PubChem CID 28510705) has the molecular formula C12H21N3O5 and a molecular weight of 287.32 g/mol. Its IUPAC name is 3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid
PubChem CID28510705
Molecular FormulaC12H21N3O5
Molecular Weight287.32 g/mol
Exact Mass287.15
IUPAC Name3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid
SMILESCCOC(=O)N1CCC(NC(=O)NCCC(=O)O)CC1
InChIInChI=1S/C12H21N3O5/c1-2-20-12(19)15-7-4-9(5-8-15)14-11(18)13-6-3-10(16)17/h9H,2-8H2,1H3,(H,16,17)(H2,13,14,18)
InChIKeyXBGYJZVCXWKJGF-UHFFFAOYSA-N
XLogP0.38
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(1-Ethoxycarbonylpiperidin-4-yl)amino]methyl]-3,3,3-trifluoropropanoic acid
CID 103235043
(3R)-3-[[1-(dimethylcarbamoyl)piperidin-4-yl]amino]butanoic acid;2,2,2-trifluoroacetic acid
CID 155964166
3-[(4-Piperidin-1-ylpiperidine-1-carbonyl)amino]propanoic acid
CID 19358567
3-(Piperidine-1-carbonylamino)propanoic acid
CID 28510474
3-[[1-[(2-Methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]propanoic acid
CID 43652182
Ethyl 4-(ethylcarbamoylamino)piperidine-1-carboxylate
CID 47103610
Ethyl 4-[(methylcarbamoyl)amino]piperidine-1-carboxylate
CID 47127518
3-[[(1-Ethylpiperidin-4-yl)-methylcarbamoyl]amino]propanoic acid
CID 55002551
3-[[Methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]propanoic acid
CID 61191985
3-[(4-Aminopiperidine-1-carbonyl)amino]propanoic acid
CID 61402662
(2S)-2-amino-3-[[4-(dimethylamino)piperidine-1-carbonyl]amino]propanoic acid
CID 67154462
3-(Methylamino)propanoic acid;piperidine-1-carboxamide
CID 68547168

Frequently Asked Questions

What is the IUPAC name of 3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid (CID 28510705) is 3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid is CCOC(=O)N1CCC(NC(=O)NCCC(=O)O)CC1.
What is the InChIKey of 3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid?
The InChIKey is XBGYJZVCXWKJGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-2-20-12(19)15-7-4-9(5-8-15)14-11(18)13-6-3-10(16)17/h9H,2-8H2,1H3,(H,16,17)(H2,13,14,18).
What are the key properties of 3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid?
3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid has a molecular weight of 287.32 g/mol, XLogP of 0.38, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-ethoxycarbonylpiperidin-4-yl)carbamoylamino]propanoic acid is sourced from PubChem (CID 28510705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).