[(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate

C13H23NO2 — CID 99770563

IUPAC[(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@H]1N(C)C1(C)C
InChIInChI=1S/C13H23NO2/c1-10(8-9-16-11(2)15)6-7-12-13(3,4)14(12)5/h8,12H,6-7,9H2,1-5H3/b10-8+/t12-,14?/m0/s1
InChIKeyIKXGGDPTPVSXQR-MPFAEQKASA-N
MW225.33 g/mol
LogP2.37
Rot. Bonds5

About [(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate

[(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate (PubChem CID 99770563) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is [(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate
PubChem CID99770563
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Name[(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate
SMILESCC(=O)OC/C=C(\C)CC[C@@H]1N(C)C1(C)C
InChIInChI=1S/C13H23NO2/c1-10(8-9-16-11(2)15)6-7-12-13(3,4)14(12)5/h8,12H,6-7,9H2,1-5H3/b10-8+/t12-,14?/m0/s1
InChIKeyIKXGGDPTPVSXQR-MPFAEQKASA-N
XLogP2.37
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
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

[5-(3,3-dimethylaziridin-2-yl)-3-methylpent-2-enyl] acetate
CID 118210858
[(E)-5-[(2S)-3,3-dimethylaziridin-2-yl]-3-methylpent-2-enyl] acetate
CID 99770169
[(Z)-5-(1,3-dioxolan-2-yl)-3-methylpent-2-enyl] acetate
CID 10703831
[(E)-3-methyl-7-oxooct-2-enyl] acetate
CID 11019848
[(E)-5-[(1R,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enyl] acetate
CID 162994762
3,7,11,15,19,23,27,31,35-nonamethylhexatriaconta-2,6,10,14,18,22,26,30,34-nonaenyl acetate
CID 78421842
methyl (E)-6-acetyloxy-4-methylhex-4-enoate
CID 10878162
[(E)-5-[(2R,3R)-3-[(3R)-3-bromo-4-hydroxy-4-methylpentyl]-3-methyloxiran-2-yl]-3-methylpent-2-enyl] acetate
CID 101189632
[(E)-3-methylundec-2-enyl] acetate
CID 161431126
[(2E,6E)-8-chloro-3,7-dimethylocta-2,6-dienyl] acetate
CID 10878979
3-methylbut-2-enyl acetate
CID 87304509
methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate
CID 6536858

Frequently Asked Questions

What is the IUPAC name of [(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate?
The IUPAC name of [(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate (CID 99770563) is [(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate.
What is the SMILES notation for [(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate?
The canonical SMILES for [(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate is CC(=O)OC/C=C(\C)CC[C@@H]1N(C)C1(C)C.
What is the InChIKey of [(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate?
The InChIKey is IKXGGDPTPVSXQR-MPFAEQKASA-N. The full InChI is InChI=1S/C13H23NO2/c1-10(8-9-16-11(2)15)6-7-12-13(3,4)14(12)5/h8,12H,6-7,9H2,1-5H3/b10-8+/t12-,14?/m0/s1.
What are the key properties of [(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate?
[(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate has a molecular weight of 225.33 g/mol, XLogP of 2.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-methyl-5-[(2S)-1,3,3-trimethylaziridin-2-yl]pent-2-enyl] acetate is sourced from PubChem (CID 99770563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).