ethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate

C10H17NO2 — CID 101392583

IUPACethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate
SMILESC=CC(C)[C@]1(C)N[C@H]1C(=O)OCC
InChIInChI=1S/C10H17NO2/c1-5-7(3)10(4)8(11-10)9(12)13-6-2/h5,7-8,11H,1,6H2,2-4H3/t7?,8-,10-/m0/s1
InChIKeyUMVJAIHESVIEDX-CFGJQEBVSA-N
MW183.25 g/mol
LogP1.10
Rot. Bonds4

About ethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate

ethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate (PubChem CID 101392583) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is ethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate
PubChem CID101392583
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Nameethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate
SMILESC=CC(C)[C@]1(C)N[C@H]1C(=O)OCC
InChIInChI=1S/C10H17NO2/c1-5-7(3)10(4)8(11-10)9(12)13-6-2/h5,7-8,11H,1,6H2,2-4H3/t7?,8-,10-/m0/s1
InChIKeyUMVJAIHESVIEDX-CFGJQEBVSA-N
XLogP1.10
TPSA48.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate (CID 101392583) is ethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate is C=CC(C)[C@]1(C)N[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate?
The InChIKey is UMVJAIHESVIEDX-CFGJQEBVSA-N. The full InChI is InChI=1S/C10H17NO2/c1-5-7(3)10(4)8(11-10)9(12)13-6-2/h5,7-8,11H,1,6H2,2-4H3/t7?,8-,10-/m0/s1.
What are the key properties of ethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate?
ethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate has a molecular weight of 183.25 g/mol, XLogP of 1.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-but-3-en-2-yl-3-methylaziridine-2-carboxylate is sourced from PubChem (CID 101392583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).