butyl 3-(2-methylaziridin-1-yl)propanoate

C10H19NO2 — CID 59135534

IUPACbutyl 3-(2-methylaziridin-1-yl)propanoate
SMILESCCCCOC(=O)CCN1CC1C
InChIInChI=1S/C10H19NO2/c1-3-4-7-13-10(12)5-6-11-8-9(11)2/h9H,3-8H2,1-2H3
InChIKeyAEBOEFVUUGNAQI-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.42
Rot. Bonds6

About butyl 3-(2-methylaziridin-1-yl)propanoate

butyl 3-(2-methylaziridin-1-yl)propanoate (PubChem CID 59135534) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is butyl 3-(2-methylaziridin-1-yl)propanoate.

Molecular Properties

Compound Namebutyl 3-(2-methylaziridin-1-yl)propanoate
PubChem CID59135534
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Namebutyl 3-(2-methylaziridin-1-yl)propanoate
SMILESCCCCOC(=O)CCN1CC1C
InChIInChI=1S/C10H19NO2/c1-3-4-7-13-10(12)5-6-11-8-9(11)2/h9H,3-8H2,1-2H3
InChIKeyAEBOEFVUUGNAQI-UHFFFAOYSA-N
XLogP1.42
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

dodecyl 3-[4-(3-dodecoxy-3-oxopropyl)-2,5-dimethylpiperazin-1-yl]propanoate
CID 20607045
2-(ethylcarbamoyloxy)ethyl 3-(2-methylaziridin-1-yl)propanoate
CID 123807514
octyl 3-[[3-[2-[4-[2-[3-[bis(3-octoxy-3-oxopropyl)amino]propanoyloxy]ethyl]-2,5-dimethylpiperazin-1-yl]ethoxy]-3-oxopropyl]-(3-octoxy-3-oxopropyl)amino]propanoate
CID 167002377
butyl 3-(aziridin-1-yl)propanoate;methane
CID 160985577
methyl 3-[2-[(2S,5R)-4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]-2,5-dimethylpiperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207822
2,2-bis[3-(2-methylaziridin-1-yl)propanoyloxymethyl]butyl 4-(2-methylaziridin-1-yl)butanoate
CID 171574259
butyl 2-(4-ethyl-3-methylpiperazin-1-yl)acetate
CID 63609586
dibutyl heptadecanedioate
CID 87117348
butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 110891559
butyl hexanoate;λ2-stannane
CID 174326470
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
butyl dodecanoate;stannane
CID 173127459

Frequently Asked Questions

What is the IUPAC name of butyl 3-(2-methylaziridin-1-yl)propanoate?
The IUPAC name of butyl 3-(2-methylaziridin-1-yl)propanoate (CID 59135534) is butyl 3-(2-methylaziridin-1-yl)propanoate.
What is the SMILES notation for butyl 3-(2-methylaziridin-1-yl)propanoate?
The canonical SMILES for butyl 3-(2-methylaziridin-1-yl)propanoate is CCCCOC(=O)CCN1CC1C.
What is the InChIKey of butyl 3-(2-methylaziridin-1-yl)propanoate?
The InChIKey is AEBOEFVUUGNAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-3-4-7-13-10(12)5-6-11-8-9(11)2/h9H,3-8H2,1-2H3.
What are the key properties of butyl 3-(2-methylaziridin-1-yl)propanoate?
butyl 3-(2-methylaziridin-1-yl)propanoate has a molecular weight of 185.27 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(2-methylaziridin-1-yl)propanoate is sourced from PubChem (CID 59135534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).