ditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate

C32H35F3NO5P — CID 23421286

IUPACditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCC(C)(C)OC(=O)C(C(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35F3NO5P/c1-30(2,3)40-27(37)25(36-29(39)32(33,34)35)26(28(38)41-31(4,5)6)42(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21,25H,1-6H3,(H,36,39)
InChIKeyOOXYMXGGIHTJPR-UHFFFAOYSA-N
MW601.60 g/mol
LogP4.88
Rot. Bonds7

About ditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate

ditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate (PubChem CID 23421286) has the molecular formula C32H35F3NO5P and a molecular weight of 601.60 g/mol. Its IUPAC name is ditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
PubChem CID23421286
Molecular FormulaC32H35F3NO5P
Molecular Weight601.60 g/mol
Exact Mass601.22
IUPAC Nameditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate
SMILESCC(C)(C)OC(=O)C(C(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H35F3NO5P/c1-30(2,3)40-27(37)25(36-29(39)32(33,34)35)26(28(38)41-31(4,5)6)42(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21,25H,1-6H3,(H,36,39)
InChIKeyOOXYMXGGIHTJPR-UHFFFAOYSA-N
XLogP4.88
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.60
LogP ≤ 54.88
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 ditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The IUPAC name of ditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate (CID 23421286) is ditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate.
What is the SMILES notation for ditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The canonical SMILES for ditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate is CC(C)(C)OC(=O)C(C(NC(=O)C(F)(F)F)C(=O)OC(C)(C)C)=P(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
The InChIKey is OOXYMXGGIHTJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35F3NO5P/c1-30(2,3)40-27(37)25(36-29(39)32(33,34)35)26(28(38)41-31(4,5)6)42(22-16-10-7-11-17-22,23-18-12-8-13-19-23)24-20-14-9-15-21-24/h7-21,25H,1-6H3,(H,36,39).
What are the key properties of ditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate?
ditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate has a molecular weight of 601.60 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[(2,2,2-trifluoroacetyl)amino]-3-(triphenyl-λ5-phosphanylidene)butanedioate is sourced from PubChem (CID 23421286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).