methyl 3-(aziridin-2-ylmethylamino)propanoate

C7H14N2O2 — CID 15556077

IUPACmethyl 3-(aziridin-2-ylmethylamino)propanoate
SMILESCOC(=O)CCNCC1CN1
InChIInChI=1S/C7H14N2O2/c1-11-7(10)2-3-8-4-6-5-9-6/h6,8-9H,2-5H2,1H3
InChIKeyXHWVGMRSUZXNRG-UHFFFAOYSA-N
MW158.20 g/mol
LogP-0.89
Rot. Bonds5

About methyl 3-(aziridin-2-ylmethylamino)propanoate

methyl 3-(aziridin-2-ylmethylamino)propanoate (PubChem CID 15556077) has the molecular formula C7H14N2O2 and a molecular weight of 158.20 g/mol. Its IUPAC name is methyl 3-(aziridin-2-ylmethylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(aziridin-2-ylmethylamino)propanoate
PubChem CID15556077
Molecular FormulaC7H14N2O2
Molecular Weight158.20 g/mol
Exact Mass158.11
IUPAC Namemethyl 3-(aziridin-2-ylmethylamino)propanoate
SMILESCOC(=O)CCNCC1CN1
InChIInChI=1S/C7H14N2O2/c1-11-7(10)2-3-8-4-6-5-9-6/h6,8-9H,2-5H2,1H3
InChIKeyXHWVGMRSUZXNRG-UHFFFAOYSA-N
XLogP-0.89
TPSA60.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 5-0.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze methyl 3-(aziridin-2-ylmethylamino)propanoate with MolForge

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

Launch Full Analysis

Related Compounds

N-Cyclopropyl-beta-alanine methyl ester
CID 13041902
Methyl 3-[(2-aminoethyl)amino]propanoate
CID 13647417
methyl (3R)-3-(2-aminoethylamino)butanoate
CID 18597980
Methyl 3-(1-aminopropan-2-ylamino)propanoate
CID 53686455
Methyl 3-(2-aminopropylamino)propanoate
CID 54201167
Methyl 3-(aziridin-1-ium-1-yl)propanoate
CID 59031865
Methyl 3-[2-(methylamino)ethylamino]propanoate
CID 88970257
Methyl 3-[3-(propan-2-ylamino)propylamino]propanoate
CID 90208527
Methyl 2-amino-3-(3-aminopropylamino)propanoate
CID 118601224
Methyl 3-(3-aminobutan-2-ylamino)propanoate
CID 142320696
Methyl 3-[2-(aziridin-1-yl)ethylamino]propanoate
CID 265344
Methyl 3-[3-(aziridin-1-yl)propylamino]propanoate
CID 265355

Frequently Asked Questions

What is the IUPAC name of methyl 3-(aziridin-2-ylmethylamino)propanoate?
The IUPAC name of methyl 3-(aziridin-2-ylmethylamino)propanoate (CID 15556077) is methyl 3-(aziridin-2-ylmethylamino)propanoate.
What is the SMILES notation for methyl 3-(aziridin-2-ylmethylamino)propanoate?
The canonical SMILES for methyl 3-(aziridin-2-ylmethylamino)propanoate is COC(=O)CCNCC1CN1.
What is the InChIKey of methyl 3-(aziridin-2-ylmethylamino)propanoate?
The InChIKey is XHWVGMRSUZXNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O2/c1-11-7(10)2-3-8-4-6-5-9-6/h6,8-9H,2-5H2,1H3.
What are the key properties of methyl 3-(aziridin-2-ylmethylamino)propanoate?
methyl 3-(aziridin-2-ylmethylamino)propanoate has a molecular weight of 158.20 g/mol, XLogP of -0.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(aziridin-2-ylmethylamino)propanoate is sourced from PubChem (CID 15556077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).