ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate

C17H33NO3S — CID 53495470

IUPACethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate
SMILESCCCCCCCC[C@H]1[C@@H](C(=O)OCC)N1[S@@](=O)C(C)(C)C
InChIInChI=1S/C17H33NO3S/c1-6-8-9-10-11-12-13-14-15(16(19)21-7-2)18(14)22(20)17(3,4)5/h14-15H,6-13H2,1-5H3/t14-,15-,18?,22-/m0/s1
InChIKeyXRCSHUYCQLHDML-YIIJHYEZSA-N
MW331.52 g/mol
LogP3.82
Rot. Bonds10

About ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate

ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate (PubChem CID 53495470) has the molecular formula C17H33NO3S and a molecular weight of 331.52 g/mol. Its IUPAC name is ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate
PubChem CID53495470
Molecular FormulaC17H33NO3S
Molecular Weight331.52 g/mol
Exact Mass331.22
IUPAC Nameethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate
SMILESCCCCCCCC[C@H]1[C@@H](C(=O)OCC)N1[S@@](=O)C(C)(C)C
InChIInChI=1S/C17H33NO3S/c1-6-8-9-10-11-12-13-14-15(16(19)21-7-2)18(14)22(20)17(3,4)5/h14-15H,6-13H2,1-5H3/t14-,15-,18?,22-/m0/s1
InChIKeyXRCSHUYCQLHDML-YIIJHYEZSA-N
XLogP3.82
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.52
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate (CID 53495470) is ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate is CCCCCCCC[C@H]1[C@@H](C(=O)OCC)N1[S@@](=O)C(C)(C)C.
What is the InChIKey of ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate?
The InChIKey is XRCSHUYCQLHDML-YIIJHYEZSA-N. The full InChI is InChI=1S/C17H33NO3S/c1-6-8-9-10-11-12-13-14-15(16(19)21-7-2)18(14)22(20)17(3,4)5/h14-15H,6-13H2,1-5H3/t14-,15-,18?,22-/m0/s1.
What are the key properties of ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate?
ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate has a molecular weight of 331.52 g/mol, XLogP of 3.82, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-1-[(S)-tert-butylsulfinyl]-3-octylaziridine-2-carboxylate is sourced from PubChem (CID 53495470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).