Butyl 3-amino-3-cyclopropyliminopropanoate

C10H18N2O2 — CID 53726710

IUPACbutyl 3-amino-3-cyclopropyliminopropanoate
SMILESCCCCOC(=O)CC(=NC1CC1)N
InChIInChI=1S/C10H18N2O2/c1-2-3-6-14-10(13)7-9(11)12-8-4-5-8/h8H,2-7H2,1H3,(H2,11,12)
InChIKeyCKZMUMLWDUFMPV-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.00
Rot. Bonds7

About Butyl 3-amino-3-cyclopropyliminopropanoate

Butyl 3-amino-3-cyclopropyliminopropanoate (PubChem CID 53726710) has the molecular formula C10H18N2O2 and a molecular weight of 198.26 g/mol. Its IUPAC name is butyl 3-amino-3-cyclopropyliminopropanoate.

Molecular Properties

Compound NameButyl 3-amino-3-cyclopropyliminopropanoate
PubChem CID53726710
Molecular FormulaC10H18N2O2
Molecular Weight198.26 g/mol
Exact Mass198.14
IUPAC Namebutyl 3-amino-3-cyclopropyliminopropanoate
SMILESCCCCOC(=O)CC(=NC1CC1)N
InChIInChI=1S/C10H18N2O2/c1-2-3-6-14-10(13)7-9(11)12-8-4-5-8/h8H,2-7H2,1H3,(H2,11,12)
InChIKeyCKZMUMLWDUFMPV-UHFFFAOYSA-N
XLogP1.00
TPSA64.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms14
Complexity222

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of Butyl 3-amino-3-cyclopropyliminopropanoate?
The IUPAC name of Butyl 3-amino-3-cyclopropyliminopropanoate (CID 53726710) is butyl 3-amino-3-cyclopropyliminopropanoate.
What is the SMILES notation for Butyl 3-amino-3-cyclopropyliminopropanoate?
The canonical SMILES for Butyl 3-amino-3-cyclopropyliminopropanoate is CCCCOC(=O)CC(=NC1CC1)N.
What is the InChIKey of Butyl 3-amino-3-cyclopropyliminopropanoate?
The InChIKey is CKZMUMLWDUFMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-2-3-6-14-10(13)7-9(11)12-8-4-5-8/h8H,2-7H2,1H3,(H2,11,12).
What are the key properties of Butyl 3-amino-3-cyclopropyliminopropanoate?
Butyl 3-amino-3-cyclopropyliminopropanoate has a molecular weight of 198.26 g/mol, XLogP of 1.00, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for Butyl 3-amino-3-cyclopropyliminopropanoate is sourced from PubChem (CID 53726710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).