4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid

C13H17N3O4 — CID 176889718

IUPAC4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid
SMILESCOC(=O)c1cccc(N2CCN(C(=O)O)CC2)c1N
InChIInChI=1S/C13H17N3O4/c1-20-12(17)9-3-2-4-10(11(9)14)15-5-7-16(8-6-15)13(18)19/h2-4H,5-8,14H2,1H3,(H,18,19)
InChIKeyYBHHQLJJZNDDGE-UHFFFAOYSA-N
MW279.30 g/mol
LogP0.86
Rot. Bonds2

About 4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid

4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid (PubChem CID 176889718) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is 4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid
PubChem CID176889718
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Name4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid
SMILESCOC(=O)c1cccc(N2CCN(C(=O)O)CC2)c1N
InChIInChI=1S/C13H17N3O4/c1-20-12(17)9-3-2-4-10(11(9)14)15-5-7-16(8-6-15)13(18)19/h2-4H,5-8,14H2,1H3,(H,18,19)
InChIKeyYBHHQLJJZNDDGE-UHFFFAOYSA-N
XLogP0.86
TPSA96.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-(4-phenylpiperazin-1-yl)benzoate
CID 170180022
methyl 2-amino-3-piperazin-1-ylbenzoate
CID 176889700
methyl 2-amino-3-(4-methylsulfonylpiperazin-1-yl)benzoate
CID 115546019
methyl 2-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 113332380
4-(2,3-diaminophenyl)piperazine-1-carboxylic acid
CID 141138614
methyl 2-amino-3-(4-ethylazepan-1-yl)benzoate
CID 115546284
4-(2-aminophenyl)piperazine-1-carboxylic acid
CID 68854737
methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate
CID 113332952
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 2-(4-benzoylpiperazin-1-yl)benzoate
CID 113078358
methyl 2-amino-3-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891836
methyl 2-[4-(2-phenylacetyl)piperazin-1-yl]benzoate
CID 113078376

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid (CID 176889718) is 4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid is COC(=O)c1cccc(N2CCN(C(=O)O)CC2)c1N.
What is the InChIKey of 4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid?
The InChIKey is YBHHQLJJZNDDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-20-12(17)9-3-2-4-10(11(9)14)15-5-7-16(8-6-15)13(18)19/h2-4H,5-8,14H2,1H3,(H,18,19).
What are the key properties of 4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid?
4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid has a molecular weight of 279.30 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3-methoxycarbonylphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 176889718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).