(2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile

C17H17N2OP — CID 155531740

IUPAC(2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile
SMILESCC[C@@]1(C#N)N[C@H]1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17N2OP/c1-2-17(13-18)16(19-17)21(20,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,19H,2H2,1H3/t16-,17-/m0/s1
InChIKeyRYDACWNSPWRTBC-IRXDYDNUSA-N
MW296.31 g/mol
LogP2.60
Rot. Bonds4

About (2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile

(2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile (PubChem CID 155531740) has the molecular formula C17H17N2OP and a molecular weight of 296.31 g/mol. Its IUPAC name is (2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile.

Molecular Properties

Compound Name(2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile
PubChem CID155531740
Molecular FormulaC17H17N2OP
Molecular Weight296.31 g/mol
Exact Mass296.11
IUPAC Name(2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile
SMILESCC[C@@]1(C#N)N[C@H]1P(=O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C17H17N2OP/c1-2-17(13-18)16(19-17)21(20,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,19H,2H2,1H3/t16-,17-/m0/s1
InChIKeyRYDACWNSPWRTBC-IRXDYDNUSA-N
XLogP2.60
TPSA62.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile?
The IUPAC name of (2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile (CID 155531740) is (2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile.
What is the SMILES notation for (2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile?
The canonical SMILES for (2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile is CC[C@@]1(C#N)N[C@H]1P(=O)(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile?
The InChIKey is RYDACWNSPWRTBC-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H17N2OP/c1-2-17(13-18)16(19-17)21(20,14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16,19H,2H2,1H3/t16-,17-/m0/s1.
What are the key properties of (2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile?
(2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile has a molecular weight of 296.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-diphenylphosphoryl-2-ethylaziridine-2-carbonitrile is sourced from PubChem (CID 155531740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).