butyl 3-(aziridin-1-yl)propanoate;methane

C10H21NO2 — CID 160985577

IUPACbutyl 3-(aziridin-1-yl)propanoate;methane
SMILESC.CCCCOC(=O)CCN1CC1
InChIInChI=1S/C9H17NO2.CH4/c1-2-3-8-12-9(11)4-5-10-6-7-10;/h2-8H2,1H3;1H4
InChIKeyTTXUZYASHCAIHT-UHFFFAOYSA-N
MW187.28 g/mol
LogP1.67
Rot. Bonds6

About butyl 3-(aziridin-1-yl)propanoate;methane

butyl 3-(aziridin-1-yl)propanoate;methane (PubChem CID 160985577) has the molecular formula C10H21NO2 and a molecular weight of 187.28 g/mol. Its IUPAC name is butyl 3-(aziridin-1-yl)propanoate;methane.

Molecular Properties

Compound Namebutyl 3-(aziridin-1-yl)propanoate;methane
PubChem CID160985577
Molecular FormulaC10H21NO2
Molecular Weight187.28 g/mol
Exact Mass187.16
IUPAC Namebutyl 3-(aziridin-1-yl)propanoate;methane
SMILESC.CCCCOC(=O)CCN1CC1
InChIInChI=1S/C9H17NO2.CH4/c1-2-3-8-12-9(11)4-5-10-6-7-10;/h2-8H2,1H3;1H4
InChIKeyTTXUZYASHCAIHT-UHFFFAOYSA-N
XLogP1.67
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.28
LogP ≤ 51.67
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-piperidin-1-ylpropanoate
CID 91554899
butyl 3-[4-(hydroxymethyl)piperidin-1-yl]propanoate
CID 110891559
3-hydroxypropyl 3-(aziridin-1-yl)propanoate
CID 20582016
tetradecyl 3-morpholin-4-ylpropanoate
CID 59204007
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 90259776
butyl 9-piperazin-1-ylnonanoate
CID 155795088
butyl 3-(2-methylaziridin-1-yl)propanoate
CID 59135534
dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388404
2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59193459
2-piperidin-1-ylethyl hexanoate
CID 59204070
dibutyl heptadecanedioate
CID 87117348
8-prop-2-enoyloxyoctyl 3-[4-[3-oxo-3-(8-prop-2-enoyloxyoctoxy)propyl]piperazin-1-yl]propanoate
CID 102107249

Frequently Asked Questions

What is the IUPAC name of butyl 3-(aziridin-1-yl)propanoate;methane?
The IUPAC name of butyl 3-(aziridin-1-yl)propanoate;methane (CID 160985577) is butyl 3-(aziridin-1-yl)propanoate;methane.
What is the SMILES notation for butyl 3-(aziridin-1-yl)propanoate;methane?
The canonical SMILES for butyl 3-(aziridin-1-yl)propanoate;methane is C.CCCCOC(=O)CCN1CC1.
What is the InChIKey of butyl 3-(aziridin-1-yl)propanoate;methane?
The InChIKey is TTXUZYASHCAIHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.CH4/c1-2-3-8-12-9(11)4-5-10-6-7-10;/h2-8H2,1H3;1H4.
What are the key properties of butyl 3-(aziridin-1-yl)propanoate;methane?
butyl 3-(aziridin-1-yl)propanoate;methane has a molecular weight of 187.28 g/mol, XLogP of 1.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(aziridin-1-yl)propanoate;methane is sourced from PubChem (CID 160985577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).