benzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate

C24H21N2O3P — CID 155550611

IUPACbenzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate
SMILESC[C@]1(C#N)[C@H](P(=O)(c2ccccc2)c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H21N2O3P/c1-24(18-25)22(26(24)23(27)29-17-19-11-5-2-6-12-19)30(28,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3/t22-,24-,26?/m0/s1
InChIKeyTZKHJDMAMGXKNU-RLANRKKRSA-N
MW416.42 g/mol
LogP4.26
Rot. Bonds5

About benzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate

benzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate (PubChem CID 155550611) has the molecular formula C24H21N2O3P and a molecular weight of 416.42 g/mol. Its IUPAC name is benzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate
PubChem CID155550611
Molecular FormulaC24H21N2O3P
Molecular Weight416.42 g/mol
Exact Mass416.13
IUPAC Namebenzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate
SMILESC[C@]1(C#N)[C@H](P(=O)(c2ccccc2)c2ccccc2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C24H21N2O3P/c1-24(18-25)22(26(24)23(27)29-17-19-11-5-2-6-12-19)30(28,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3/t22-,24-,26?/m0/s1
InChIKeyTZKHJDMAMGXKNU-RLANRKKRSA-N
XLogP4.26
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.42
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 benzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate?
The IUPAC name of benzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate (CID 155550611) is benzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate is C[C@]1(C#N)[C@H](P(=O)(c2ccccc2)c2ccccc2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate?
The InChIKey is TZKHJDMAMGXKNU-RLANRKKRSA-N. The full InChI is InChI=1S/C24H21N2O3P/c1-24(18-25)22(26(24)23(27)29-17-19-11-5-2-6-12-19)30(28,20-13-7-3-8-14-20)21-15-9-4-10-16-21/h2-16,22H,17H2,1H3/t22-,24-,26?/m0/s1.
What are the key properties of benzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate?
benzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate has a molecular weight of 416.42 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-cyano-3-diphenylphosphoryl-2-methylaziridine-1-carboxylate is sourced from PubChem (CID 155550611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).