methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate

C9H15NO2 — CID 163655825

IUPACmethyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate
SMILESC=CC[C@@](C)(C(=O)OC)N1CC1
InChIInChI=1S/C9H15NO2/c1-4-5-9(2,8(11)12-3)10-6-7-10/h4H,1,5-7H2,2-3H3/t9-/m0/s1
InChIKeyIQCQOCNUOTZEKZ-VIFPVBQESA-N
MW169.22 g/mol
LogP0.81
Rot. Bonds4

About methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate

methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate (PubChem CID 163655825) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate
PubChem CID163655825
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Namemethyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate
SMILESC=CC[C@@](C)(C(=O)OC)N1CC1
InChIInChI=1S/C9H15NO2/c1-4-5-9(2,8(11)12-3)10-6-7-10/h4H,1,5-7H2,2-3H3/t9-/m0/s1
InChIKeyIQCQOCNUOTZEKZ-VIFPVBQESA-N
XLogP0.81
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.81
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

methyl 2-(hydroxymethyl)-2-methylpent-4-enoate
CID 18728417
methyl 2-ethyl-2-methylpent-4-enoate
CID 14714437
methyl (2S)-2-amino-2-methylpent-4-enoate
CID 10261200
methyl (2S)-2-ethyl-2-propylpent-4-enoate
CID 642266
dimethyl 2-(2-oxopropyl)-2-prop-2-enylpropanedioate
CID 46895391
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
methyl 2,4-dimethyl-2-piperazin-1-ylpentanoate
CID 61002266
methyl 2-methyl-2-(1,2,2-trifluoroethyl)pent-4-enoate
CID 138473241
ethenyl 2,2-dimethylpent-4-enoate
CID 22590352
2-(aziridin-1-yl)-3-hydroxy-2-methylpropanoic acid
CID 150543821
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
methyl (2R)-2-amino-2-(sulfanylmethyl)pent-4-enoate
CID 134988201

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate?
The IUPAC name of methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate (CID 163655825) is methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate.
What is the SMILES notation for methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate?
The canonical SMILES for methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate is C=CC[C@@](C)(C(=O)OC)N1CC1.
What is the InChIKey of methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate?
The InChIKey is IQCQOCNUOTZEKZ-VIFPVBQESA-N. The full InChI is InChI=1S/C9H15NO2/c1-4-5-9(2,8(11)12-3)10-6-7-10/h4H,1,5-7H2,2-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate?
methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate has a molecular weight of 169.22 g/mol, XLogP of 0.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(aziridin-1-yl)-2-methylpent-4-enoate is sourced from PubChem (CID 163655825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).