trans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate

C12H21NO3S — CID 123795075

IUPACtrans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1CC=N[S@](=O)C(C)(C)C
InChIInChI=1S/C12H21NO3S/c1-5-16-11(14)10-8-9(10)6-7-13-17(15)12(2,3)4/h7,9-10H,5-6,8H2,1-4H3/t9-,10+,17+/m0/s1
InChIKeyAXAGMSOBSFRYIV-YAXFVEMYSA-N
MW259.37 g/mol
LogP2.11
Rot. Bonds5

About trans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate (PubChem CID 123795075) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate
PubChem CID123795075
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Nametrans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H]1CC=N[S@](=O)C(C)(C)C
InChIInChI=1S/C12H21NO3S/c1-5-16-11(14)10-8-9(10)6-7-13-17(15)12(2,3)4/h7,9-10H,5-6,8H2,1-4H3/t9-,10+,17+/m0/s1
InChIKeyAXAGMSOBSFRYIV-YAXFVEMYSA-N
XLogP2.11
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

cis-ethyl (1R,2R)-2-propylcyclopropane-1-carboxylate
CID 45090224
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
ethyl 4-[(E)-tert-butylsulfinyliminomethyl]cyclopenta-2,3-diene-1-carboxylate
CID 164914113
cis-ethyl (1R,2S)-2-[(2R)-2-amino-3-ethoxy-3-oxopropyl]cyclopropane-1-carboxylate
CID 57095228
cis-ethyl (1R,2R)-2-(methylaminomethyl)cyclopropane-1-carboxylate
CID 13039526
cis-ethyl (1R,2R)-2-(trifluoromethoxymethyl)cyclopropane-1-carboxylate
CID 142540009
(NZ,R)-2-methyl-N-propylidenepropane-2-sulfinamide
CID 129286833
cis-ethyl (1R,2S)-2-acetylcyclobutane-1-carboxylate
CID 165354551
2-ethoxycarbonylcyclobutane-1-carboxylic acid
CID 19889622
ethyl 4-tert-butylsulfinylcyclohexane-1-carboxylate
CID 172760968
ethyl 2-acetylcyclopropane-1-carboxylate
CID 12537328
trans-ethyl (1R,2R)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 12547530

Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate (CID 123795075) is trans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@@H]1CC=N[S@](=O)C(C)(C)C.
What is the InChIKey of trans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate?
The InChIKey is AXAGMSOBSFRYIV-YAXFVEMYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-5-16-11(14)10-8-9(10)6-7-13-17(15)12(2,3)4/h7,9-10H,5-6,8H2,1-4H3/t9-,10+,17+/m0/s1.
What are the key properties of trans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate has a molecular weight of 259.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-[2-[(R)-tert-butylsulfinyl]iminoethyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 123795075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).