methyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate

C29H26NO2P — CID 139162018

IUPACmethyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate
SMILESCOC(=O)[C@H]1CP(c2ccccc2)(c2ccccc2)=NC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26NO2P/c1-32-28(31)27-22-33(25-18-10-4-11-19-25,26-20-12-5-13-21-26)30-29(27,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h2-21,27H,22H2,1H3/t27-/m1/s1
InChIKeyPKAMBOONSIVJHL-HHHXNRCGSA-N
MW451.51 g/mol
LogP5.59
Rot. Bonds5

About methyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate

methyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate (PubChem CID 139162018) has the molecular formula C29H26NO2P and a molecular weight of 451.51 g/mol. Its IUPAC name is methyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate
PubChem CID139162018
Molecular FormulaC29H26NO2P
Molecular Weight451.51 g/mol
Exact Mass451.17
IUPAC Namemethyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate
SMILESCOC(=O)[C@H]1CP(c2ccccc2)(c2ccccc2)=NC1(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H26NO2P/c1-32-28(31)27-22-33(25-18-10-4-11-19-25,26-20-12-5-13-21-26)30-29(27,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h2-21,27H,22H2,1H3/t27-/m1/s1
InChIKeyPKAMBOONSIVJHL-HHHXNRCGSA-N
XLogP5.59
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.51
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate?
The IUPAC name of methyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate (CID 139162018) is methyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate.
What is the SMILES notation for methyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate?
The canonical SMILES for methyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate is COC(=O)[C@H]1CP(c2ccccc2)(c2ccccc2)=NC1(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate?
The InChIKey is PKAMBOONSIVJHL-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H26NO2P/c1-32-28(31)27-22-33(25-18-10-4-11-19-25,26-20-12-5-13-21-26)30-29(27,23-14-6-2-7-15-23)24-16-8-3-9-17-24/h2-21,27H,22H2,1H3/t27-/m1/s1.
What are the key properties of methyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate?
methyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate has a molecular weight of 451.51 g/mol, XLogP of 5.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2,2,5,5-tetraphenyl-1-aza-2λ5-phosphacyclopentene-4-carboxylate is sourced from PubChem (CID 139162018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).