ethyl N-[3-(aziridin-1-yl)butyl]carbamate

C9H18N2O2 — CID 20801420

IUPACethyl N-[3-(aziridin-1-yl)butyl]carbamate
SMILESCCOC(=O)NCCC(C)N1CC1
InChIInChI=1S/C9H18N2O2/c1-3-13-9(12)10-5-4-8(2)11-6-7-11/h8H,3-7H2,1-2H3,(H,10,12)
InChIKeyKVUNNDXKTKEHKB-UHFFFAOYSA-N
MW186.25 g/mol
LogP0.83
Rot. Bonds5

About ethyl N-[3-(aziridin-1-yl)butyl]carbamate

ethyl N-[3-(aziridin-1-yl)butyl]carbamate (PubChem CID 20801420) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is ethyl N-[3-(aziridin-1-yl)butyl]carbamate.

Molecular Properties

Compound Nameethyl N-[3-(aziridin-1-yl)butyl]carbamate
PubChem CID20801420
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Nameethyl N-[3-(aziridin-1-yl)butyl]carbamate
SMILESCCOC(=O)NCCC(C)N1CC1
InChIInChI=1S/C9H18N2O2/c1-3-13-9(12)10-5-4-8(2)11-6-7-11/h8H,3-7H2,1-2H3,(H,10,12)
InChIKeyKVUNNDXKTKEHKB-UHFFFAOYSA-N
XLogP0.83
TPSA41.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-(aziridin-1-yl)butyl]carbamate?
The IUPAC name of ethyl N-[3-(aziridin-1-yl)butyl]carbamate (CID 20801420) is ethyl N-[3-(aziridin-1-yl)butyl]carbamate.
What is the SMILES notation for ethyl N-[3-(aziridin-1-yl)butyl]carbamate?
The canonical SMILES for ethyl N-[3-(aziridin-1-yl)butyl]carbamate is CCOC(=O)NCCC(C)N1CC1.
What is the InChIKey of ethyl N-[3-(aziridin-1-yl)butyl]carbamate?
The InChIKey is KVUNNDXKTKEHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-3-13-9(12)10-5-4-8(2)11-6-7-11/h8H,3-7H2,1-2H3,(H,10,12).
What are the key properties of ethyl N-[3-(aziridin-1-yl)butyl]carbamate?
ethyl N-[3-(aziridin-1-yl)butyl]carbamate has a molecular weight of 186.25 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-(aziridin-1-yl)butyl]carbamate is sourced from PubChem (CID 20801420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).