(2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine

C16H21N — CID 100926220

IUPAC(2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine
SMILESC#C[C@H]1[C@@H](C(C)C)N1c1c(C)cc(C)cc1C
InChIInChI=1S/C16H21N/c1-7-14-15(10(2)3)17(14)16-12(5)8-11(4)9-13(16)6/h1,8-10,14-15H,2-6H3/t14-,15+,17?/m0/s1
InChIKeyIQHCSEYTISSHEI-BTPDTDQASA-N
MW227.35 g/mol
LogP3.46
Rot. Bonds2

About (2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine

(2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine (PubChem CID 100926220) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is (2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine.

Molecular Properties

Compound Name(2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine
PubChem CID100926220
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name(2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine
SMILESC#C[C@H]1[C@@H](C(C)C)N1c1c(C)cc(C)cc1C
InChIInChI=1S/C16H21N/c1-7-14-15(10(2)3)17(14)16-12(5)8-11(4)9-13(16)6/h1,8-10,14-15H,2-6H3/t14-,15+,17?/m0/s1
InChIKeyIQHCSEYTISSHEI-BTPDTDQASA-N
XLogP3.46
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine?
The IUPAC name of (2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine (CID 100926220) is (2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine.
What is the SMILES notation for (2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine?
The canonical SMILES for (2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine is C#C[C@H]1[C@@H](C(C)C)N1c1c(C)cc(C)cc1C.
What is the InChIKey of (2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine?
The InChIKey is IQHCSEYTISSHEI-BTPDTDQASA-N. The full InChI is InChI=1S/C16H21N/c1-7-14-15(10(2)3)17(14)16-12(5)8-11(4)9-13(16)6/h1,8-10,14-15H,2-6H3/t14-,15+,17?/m0/s1.
What are the key properties of (2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine?
(2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine has a molecular weight of 227.35 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethynyl-3-propan-2-yl-1-(2,4,6-trimethylphenyl)aziridine is sourced from PubChem (CID 100926220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).