ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate

C12H21NO4 — CID 7272310

IUPACethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1CN1[C@H](C(=O)OCC)C(C)C
InChIInChI=1S/C12H21NO4/c1-5-16-11(14)9-7-13(9)10(8(3)4)12(15)17-6-2/h8-10H,5-7H2,1-4H3/t9-,10+,13?/m1/s1
InChIKeyGTVCVKPVDKCASN-GDVCOKDOSA-N
MW243.30 g/mol
LogP0.82
Rot. Bonds6

About ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate

ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate (PubChem CID 7272310) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate
PubChem CID7272310
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nameethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate
SMILESCCOC(=O)[C@H]1CN1[C@H](C(=O)OCC)C(C)C
InChIInChI=1S/C12H21NO4/c1-5-16-11(14)9-7-13(9)10(8(3)4)12(15)17-6-2/h8-10H,5-7H2,1-4H3/t9-,10+,13?/m1/s1
InChIKeyGTVCVKPVDKCASN-GDVCOKDOSA-N
XLogP0.82
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 1-(2-methylpentanoyl)piperidine-2-carboxylate
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ethyl (2R)-2-(2,5-dimethylpyrrol-1-yl)-3-methylbutanoate
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ethyl 1-propan-2-yl-4-tritylpiperazine-2-carboxylate
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CID 62028568
ethyl 1-(2-ethoxy-2-oxoethyl)aziridine-2-carboxylate
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hexyl (2R)-1-[(2R)-1-methoxy-1-oxobutan-2-yl]aziridine-2-carboxylate
CID 98247913
ethyl 1-(2-hydroxypropyl)piperidine-2-carboxylate
CID 115538768
ethyl 1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
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ethyl 4-amino-1-methylpyrrolidine-2-carboxylate
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ethyl 1,4-diazabicyclo[2.2.2]octane-2-carboxylate;dihydrochloride
CID 155895432

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate (CID 7272310) is ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate is CCOC(=O)[C@H]1CN1[C@H](C(=O)OCC)C(C)C.
What is the InChIKey of ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate?
The InChIKey is GTVCVKPVDKCASN-GDVCOKDOSA-N. The full InChI is InChI=1S/C12H21NO4/c1-5-16-11(14)9-7-13(9)10(8(3)4)12(15)17-6-2/h8-10H,5-7H2,1-4H3/t9-,10+,13?/m1/s1.
What are the key properties of ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate?
ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 0.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]aziridine-2-carboxylate is sourced from PubChem (CID 7272310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).