2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate

C12H21NO2 — CID 138965353

IUPAC2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate
SMILESC=CCCC1CN1C(=O)OC(C)(C)CC
InChIInChI=1S/C12H21NO2/c1-5-7-8-10-9-13(10)11(14)15-12(3,4)6-2/h5,10H,1,6-9H2,2-4H3
InChIKeyAVDJGQMCWOXAKH-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.96
Rot. Bonds5

About 2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate

2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate (PubChem CID 138965353) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate
PubChem CID138965353
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate
SMILESC=CCCC1CN1C(=O)OC(C)(C)CC
InChIInChI=1S/C12H21NO2/c1-5-7-8-10-9-13(10)11(14)15-12(3,4)6-2/h5,10H,1,6-9H2,2-4H3
InChIKeyAVDJGQMCWOXAKH-UHFFFAOYSA-N
XLogP2.96
TPSA29.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-methylbutan-2-yl (1S,4S)-5-hydroxy-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 167236979
tert-butyl (2S)-2-but-3-enyl-4-oxoazetidine-1-carboxylate
CID 95898037
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (4S)-4-but-3-enyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10923119
tert-butyl 2-[(Z)-2-[5-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]ethenyl]piperidine-1-carboxylate
CID 126695748
1-O-tert-butyl 4-O-prop-2-enyl 2-(3-ethoxy-3-oxopropyl)piperazine-1,4-dicarboxylate
CID 118183039
tert-butyl (3R)-3-but-3-enylpiperidine-1-carboxylate
CID 124585421
4-(difluoromethyl)-1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid
CID 67300260
tert-butyl 2-(5-chloropentyl)aziridine-1-carboxylate
CID 135078235
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 123205887
3-O-methyl 1-O-(2-methylbutan-2-yl) (2S,3S)-2-methylpyrrolidine-1,3-dicarboxylate
CID 155109216

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate (CID 138965353) is 2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate is C=CCCC1CN1C(=O)OC(C)(C)CC.
What is the InChIKey of 2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate?
The InChIKey is AVDJGQMCWOXAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-5-7-8-10-9-13(10)11(14)15-12(3,4)6-2/h5,10H,1,6-9H2,2-4H3.
What are the key properties of 2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate?
2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 2-but-3-enylaziridine-1-carboxylate is sourced from PubChem (CID 138965353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).