1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid

C10H17N3O3 — CID 83023805

IUPAC1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN1CCN(NC(=O)C2(C(=O)O)CC2)CC1
InChIInChI=1S/C10H17N3O3/c1-12-4-6-13(7-5-12)11-8(14)10(2-3-10)9(15)16/h2-7H2,1H3,(H,11,14)(H,15,16)
InChIKeyVIJFFTRXPYLBFN-UHFFFAOYSA-N
MW227.26 g/mol
LogP-0.87
Rot. Bonds3

About 1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid

1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 83023805) has the molecular formula C10H17N3O3 and a molecular weight of 227.26 g/mol. Its IUPAC name is 1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID83023805
Molecular FormulaC10H17N3O3
Molecular Weight227.26 g/mol
Exact Mass227.13
IUPAC Name1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCN1CCN(NC(=O)C2(C(=O)O)CC2)CC1
InChIInChI=1S/C10H17N3O3/c1-12-4-6-13(7-5-12)11-8(14)10(2-3-10)9(15)16/h2-7H2,1H3,(H,11,14)(H,15,16)
InChIKeyVIJFFTRXPYLBFN-UHFFFAOYSA-N
XLogP-0.87
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 5-0.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid (CID 83023805) is 1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid is CN1CCN(NC(=O)C2(C(=O)O)CC2)CC1.
What is the InChIKey of 1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is VIJFFTRXPYLBFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3O3/c1-12-4-6-13(7-5-12)11-8(14)10(2-3-10)9(15)16/h2-7H2,1H3,(H,11,14)(H,15,16).
What are the key properties of 1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid?
1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of -0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylpiperazin-1-yl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 83023805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).