butyl 3-amino-3-iminopropanoate

C7H14N2O2 — CID 54129222

IUPACbutyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCCCC
InChIInChI=1S/C7H14N2O2/c1-2-3-4-11-7(10)5-6(8)9/h2-5H2,1H3,(H3,8,9)
InChIKeyNTDQSSGUDPPZRP-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.66
Rot. Bonds5

About butyl 3-amino-3-iminopropanoate

butyl 3-amino-3-iminopropanoate (PubChem CID 54129222) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is butyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Namebutyl 3-amino-3-iminopropanoate
PubChem CID54129222
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Namebutyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCCCC
InChIInChI=1S/C7H14N2O2/c1-2-3-4-11-7(10)5-6(8)9/h2-5H2,1H3,(H3,8,9)
InChIKeyNTDQSSGUDPPZRP-UHFFFAOYSA-N
XLogP0.66
TPSA76.17 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.66
H-Bond Donors ≤ 52
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'}

Analyze butyl 3-amino-3-iminopropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl 3-amino-3-iminopropanoate?
The IUPAC name of butyl 3-amino-3-iminopropanoate (CID 54129222) is butyl 3-amino-3-iminopropanoate.
What is the SMILES notation for butyl 3-amino-3-iminopropanoate?
The canonical SMILES for butyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCCCC.
What is the InChIKey of butyl 3-amino-3-iminopropanoate?
The InChIKey is NTDQSSGUDPPZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-2-3-4-11-7(10)5-6(8)9/h2-5H2,1H3,(H3,8,9).
What are the key properties of butyl 3-amino-3-iminopropanoate?
butyl 3-amino-3-iminopropanoate has a molecular weight of 158.20 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 54129222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).