3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid

C9H13N3O4 — CID 90455861

IUPAC3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid
SMILESC=CC(=O)N1CCN(C(=O)O)CC1C(N)=O
InChIInChI=1S/C9H13N3O4/c1-2-7(13)12-4-3-11(9(15)16)5-6(12)8(10)14/h2,6H,1,3-5H2,(H2,10,14)(H,15,16)
InChIKeySOCACDLBXDMVJD-UHFFFAOYSA-N
MW227.22 g/mol
LogP-1.15
Rot. Bonds2

About 3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid

3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid (PubChem CID 90455861) has the molecular formula C9H13N3O4 and a molecular weight of 227.22 g/mol. Its IUPAC name is 3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid
PubChem CID90455861
Molecular FormulaC9H13N3O4
Molecular Weight227.22 g/mol
Exact Mass227.09
IUPAC Name3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid
SMILESC=CC(=O)N1CCN(C(=O)O)CC1C(N)=O
InChIInChI=1S/C9H13N3O4/c1-2-7(13)12-4-3-11(9(15)16)5-6(12)8(10)14/h2,6H,1,3-5H2,(H2,10,14)(H,15,16)
InChIKeySOCACDLBXDMVJD-UHFFFAOYSA-N
XLogP-1.15
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid?
The IUPAC name of 3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid (CID 90455861) is 3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid.
What is the SMILES notation for 3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid?
The canonical SMILES for 3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid is C=CC(=O)N1CCN(C(=O)O)CC1C(N)=O.
What is the InChIKey of 3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid?
The InChIKey is SOCACDLBXDMVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4/c1-2-7(13)12-4-3-11(9(15)16)5-6(12)8(10)14/h2,6H,1,3-5H2,(H2,10,14)(H,15,16).
What are the key properties of 3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid?
3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid has a molecular weight of 227.22 g/mol, XLogP of -1.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-4-prop-2-enoylpiperazine-1-carboxylic acid is sourced from PubChem (CID 90455861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).