3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid

C12H21N3O6 — CID 106110671

IUPAC3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid
SMILESCCOC(=O)N1CCN(C(=O)NCC(OC)C(=O)O)CC1
InChIInChI=1S/C12H21N3O6/c1-3-21-12(19)15-6-4-14(5-7-15)11(18)13-8-9(20-2)10(16)17/h9H,3-8H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyXYDBKHSNGQZZHJ-UHFFFAOYSA-N
MW303.32 g/mol
LogP-0.43
Rot. Bonds5

About 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid

3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid (PubChem CID 106110671) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid.

Molecular Properties

Compound Name3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid
PubChem CID106110671
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid
SMILESCCOC(=O)N1CCN(C(=O)NCC(OC)C(=O)O)CC1
InChIInChI=1S/C12H21N3O6/c1-3-21-12(19)15-6-4-14(5-7-15)11(18)13-8-9(20-2)10(16)17/h9H,3-8H2,1-2H3,(H,13,18)(H,16,17)
InChIKeyXYDBKHSNGQZZHJ-UHFFFAOYSA-N
XLogP-0.43
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methylpropanoic acid
CID 107877477
2-methoxy-3-[(4-methyl-1,4-diazepane-1-carbonyl)amino]propanoic acid
CID 114144558
3-[[4-(1-hydroxyethyl)piperidine-1-carbonyl]amino]-2-methoxypropanoic acid
CID 106110619
2-methoxy-3-[(4-propan-2-ylazepane-1-carbonyl)amino]propanoic acid
CID 106110229
3-[(4-ethyl-3-methylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid
CID 106110182
3-[[4-[(dimethylamino)methyl]piperidine-1-carbonyl]amino]-2-methoxypropanoic acid
CID 106109942
2-methoxy-3-[(4-propylazepane-1-carbonyl)amino]propanoic acid
CID 106110228
(2S)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]propanoic acid
CID 28508379
3-[(2,2-dimethylthiomorpholine-4-carbonyl)amino]-2-methoxypropanoic acid
CID 114144770
(2S,3R)-2-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-3-hydroxybutanoic acid
CID 107877457
(2R)-2-(4-ethoxycarbonylpiperazin-1-yl)propanoic acid
CID 94396893
ethyl 4-aminopiperazine-1-carboxylate;dihydrochloride
CID 133054505

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid?
The IUPAC name of 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid (CID 106110671) is 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid.
What is the SMILES notation for 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid?
The canonical SMILES for 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid is CCOC(=O)N1CCN(C(=O)NCC(OC)C(=O)O)CC1.
What is the InChIKey of 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid?
The InChIKey is XYDBKHSNGQZZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-3-21-12(19)15-6-4-14(5-7-15)11(18)13-8-9(20-2)10(16)17/h9H,3-8H2,1-2H3,(H,13,18)(H,16,17).
What are the key properties of 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid?
3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid has a molecular weight of 303.32 g/mol, XLogP of -0.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxycarbonylpiperazine-1-carbonyl)amino]-2-methoxypropanoic acid is sourced from PubChem (CID 106110671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).