dimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate

C36H37NO4P2 — CID 139184791

IUPACdimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=P(c2ccccc2)(c2ccccc2)C(P(c2ccccc2)c2ccccc2)=C(NC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C36H37NO4P2/c1-36(2,3)37-31-30(33(38)40-4)32(34(39)41-5)43(28-22-14-8-15-23-28,29-24-16-9-17-25-29)35(31)42(26-18-10-6-11-19-26)27-20-12-7-13-21-27/h6-25,30,37H,1-5H3/t30-/m0/s1
InChIKeyLJLPFUWZCKYSHL-PMERELPUSA-N
MW609.64 g/mol
LogP5.49
Rot. Bonds8

About dimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate

dimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate (PubChem CID 139184791) has the molecular formula C36H37NO4P2 and a molecular weight of 609.64 g/mol. Its IUPAC name is dimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate
PubChem CID139184791
Molecular FormulaC36H37NO4P2
Molecular Weight609.64 g/mol
Exact Mass609.22
IUPAC Namedimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate
SMILESCOC(=O)C1=P(c2ccccc2)(c2ccccc2)C(P(c2ccccc2)c2ccccc2)=C(NC(C)(C)C)[C@@H]1C(=O)OC
InChIInChI=1S/C36H37NO4P2/c1-36(2,3)37-31-30(33(38)40-4)32(34(39)41-5)43(28-22-14-8-15-23-28,29-24-16-9-17-25-29)35(31)42(26-18-10-6-11-19-26)27-20-12-7-13-21-27/h6-25,30,37H,1-5H3/t30-/m0/s1
InChIKeyLJLPFUWZCKYSHL-PMERELPUSA-N
XLogP5.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.64
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate?
The IUPAC name of dimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate (CID 139184791) is dimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate is COC(=O)C1=P(c2ccccc2)(c2ccccc2)C(P(c2ccccc2)c2ccccc2)=C(NC(C)(C)C)[C@@H]1C(=O)OC.
What is the InChIKey of dimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate?
The InChIKey is LJLPFUWZCKYSHL-PMERELPUSA-N. The full InChI is InChI=1S/C36H37NO4P2/c1-36(2,3)37-31-30(33(38)40-4)32(34(39)41-5)43(28-22-14-8-15-23-28,29-24-16-9-17-25-29)35(31)42(26-18-10-6-11-19-26)27-20-12-7-13-21-27/h6-25,30,37H,1-5H3/t30-/m0/s1.
What are the key properties of dimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate?
dimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate has a molecular weight of 609.64 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (3R)-4-(tert-butylamino)-5-diphenylphosphanyl-1,1-diphenyl-1λ5-phosphacyclopenta-1,4-diene-2,3-dicarboxylate is sourced from PubChem (CID 139184791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).