tert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate

C10H17NO3 — CID 90121328

IUPACtert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate
SMILESCC[C@@H]1[C@@H](C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-5-7-8(6-12)11(7)9(13)14-10(2,3)4/h6-8H,5H2,1-4H3/t7-,8-,11?/m1/s1
InChIKeyGLWYQIQTCCRBMI-KQUALDNSSA-N
MW199.25 g/mol
LogP1.58
Rot. Bonds2

About tert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate

tert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate (PubChem CID 90121328) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate
PubChem CID90121328
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate
SMILESCC[C@@H]1[C@@H](C=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-5-7-8(6-12)11(7)9(13)14-10(2,3)4/h6-8H,5H2,1-4H3/t7-,8-,11?/m1/s1
InChIKeyGLWYQIQTCCRBMI-KQUALDNSSA-N
XLogP1.58
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,3R)-2-formyl-3-propylaziridine-1-carboxylate
CID 11736015
(S)-(1-Formyl-3-methyl-butyl)-methyl-carbamic acid tert-butyl ester
CID 54220075
tert-butyl (2S,3R)-2-formyl-3-methylaziridine-1-carboxylate
CID 44155168
tert-butyl (2S)-2-formylaziridine-1-carboxylate
CID 44556940
tert-butyl (2R,3R)-2-ethyl-3-formylaziridine-1-carboxylate
CID 154708923
(1S,2S)-(1-Formyl-2-methyl-butyl)-methyl-carbamic acid tert-butyl ester
CID 11535949
tert-butyl N-methyl-N-(5-oxopentan-2-yl)carbamate
CID 22714616
tert-butyl N-methyl-N-[(2R)-4-methyl-1-oxopentan-2-yl]carbamate
CID 54220076
tert-butyl N-methyl-N-(4-methyl-1-oxopentan-2-yl)carbamate
CID 57056997
tert-butyl N-methyl-N-[(2R)-1-oxobutan-2-yl]carbamate
CID 58615440
tert-butyl N-methyl-N-(3-methyl-1-oxopentan-2-yl)carbamate
CID 72998735
tert-Butyl 2-formylaziridine-1-carboxylate
CID 75068696

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate (CID 90121328) is tert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate is CC[C@@H]1[C@@H](C=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate?
The InChIKey is GLWYQIQTCCRBMI-KQUALDNSSA-N. The full InChI is InChI=1S/C10H17NO3/c1-5-7-8(6-12)11(7)9(13)14-10(2,3)4/h6-8H,5H2,1-4H3/t7-,8-,11?/m1/s1.
What are the key properties of tert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate?
tert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-ethyl-3-formylaziridine-1-carboxylate is sourced from PubChem (CID 90121328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).