butyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate

C13H23NO4 — CID 2236258

IUPACbutyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate
SMILESCCCCOC(=O)[C@H]1CN1C(C)(C)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-5-7-8-18-11(15)10-9-14(10)13(3,4)12(16)17-6-2/h10H,5-9H2,1-4H3/t10-,14?/m1/s1
InChIKeyPCEYMUABFCOYQS-IAPIXIRKSA-N
MW257.33 g/mol
LogP1.36
Rot. Bonds7

About butyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate

butyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate (PubChem CID 2236258) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is butyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate
PubChem CID2236258
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namebutyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate
SMILESCCCCOC(=O)[C@H]1CN1C(C)(C)C(=O)OCC
InChIInChI=1S/C13H23NO4/c1-5-7-8-18-11(15)10-9-14(10)13(3,4)12(16)17-6-2/h10H,5-9H2,1-4H3/t10-,14?/m1/s1
InChIKeyPCEYMUABFCOYQS-IAPIXIRKSA-N
XLogP1.36
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 119025395
1-O-tert-butyl 2-O-hexyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 170975970
butyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate
CID 69001506
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
butyl (2S)-1-acetylpyrrolidine-2-carboxylate
CID 58391424
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate
CID 129090457
butyl (2S)-1-(2-methylpropanoyl)piperidine-2-carboxylate
CID 54008050
1-O-butyl 5-O-ethyl 4-ethyl-2,2,4-trimethylpentanedioate
CID 157284410
ethyl 6-(2,2-dimethylhexanoyloxy)-2,2-dimethylhexanoate
CID 175057143
1-O-butyl 3-O-ethyl 2-hydroxy-2-(trifluoromethyl)propanedioate
CID 156762113
pentadecyl 1-(2,2-dimethylpropanoyl)pyrrolidine-2-carboxylate
CID 91721436

Frequently Asked Questions

What is the IUPAC name of butyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate?
The IUPAC name of butyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate (CID 2236258) is butyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate.
What is the SMILES notation for butyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate?
The canonical SMILES for butyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate is CCCCOC(=O)[C@H]1CN1C(C)(C)C(=O)OCC.
What is the InChIKey of butyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate?
The InChIKey is PCEYMUABFCOYQS-IAPIXIRKSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-7-8-18-11(15)10-9-14(10)13(3,4)12(16)17-6-2/h10H,5-9H2,1-4H3/t10-,14?/m1/s1.
What are the key properties of butyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate?
butyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate has a molecular weight of 257.33 g/mol, XLogP of 1.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-1-(1-ethoxy-2-methyl-1-oxopropan-2-yl)aziridine-2-carboxylate is sourced from PubChem (CID 2236258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).