tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate)

C38H37F6NO6P2Ru — CID 11535256

IUPACtert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate)
SMILESCC(C)(C)OC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Ru+2]
InChIInChI=1S/C34H37NO2P2.2C2HF3O2.Ru/c1-34(2,3)37-33(36)35-25-32(39(30-20-12-6-13-21-30)31-22-14-7-15-23-31)24-27(35)26-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29;2*3-2(4,5)1(6)7;/h4-23,27,32H,24-26H2,1-3H3;2*(H,6,7);/q;;;+2/p-2/t27-,32-;;;/m0.../s1
InChIKeyNEPGFMMVAOYBCL-MQBHJHSHSA-L
MW880.72 g/mol
LogP5.22
Rot. Bonds7

About tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate)

tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate) (PubChem CID 11535256) has the molecular formula C38H37F6NO6P2Ru and a molecular weight of 880.72 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate)
PubChem CID11535256
Molecular FormulaC38H37F6NO6P2Ru
Molecular Weight880.72 g/mol
Exact Mass881.10
IUPAC Nametert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate)
SMILESCC(C)(C)OC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Ru+2]
InChIInChI=1S/C34H37NO2P2.2C2HF3O2.Ru/c1-34(2,3)37-33(36)35-25-32(39(30-20-12-6-13-21-30)31-22-14-7-15-23-31)24-27(35)26-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29;2*3-2(4,5)1(6)7;/h4-23,27,32H,24-26H2,1-3H3;2*(H,6,7);/q;;;+2/p-2/t27-,32-;;;/m0.../s1
InChIKeyNEPGFMMVAOYBCL-MQBHJHSHSA-L
XLogP5.22
TPSA109.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.72
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-(-)-N-BOC-4-Diphenylphosphino-2-diphenylphosphinomethyl-pyrrolidine
CID 10209545
Tert-butyl 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 4428041
(2S,4S)-2-(Diphenylphosphinomethyl)-4-(dicyclohexylphosphino)-N-(t-butoxycarbonyl)pyrrolidine
CID 11731422
tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate
CID 18607034
Ethyl 4-diphenylphosphanyl-2-[(diphenylphosphanyl)-methyl]-pyrrolidine-1-carboxylate
CID 88907993
1-Fluorobutyl 4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 88027752
Tert-butyl 2,4-bis(diphenylphosphanyl)pyrrolidine-1-carboxylate
CID 85298166
Tert-butyl 2-(2-(bromotriphenyl-l5-phosphaneyl)ethyl)pyrrolidine-1-carboxylate
CID 156025044
CID 176441838
CID 176441838
Tert-butyl 4-dicyclohexylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 4643313
(2R,4R)-N-Tert-butoxycarbonyl-4-(dicyclohexylphosphino)-2-[(diphenylphosphino)methyl]pyrrolidine
CID 13665153
tert-butyl (2S,4S)-2,4-bis(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate
CID 14470565

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate)?
The IUPAC name of tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate) (CID 11535256) is tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate).
What is the SMILES notation for tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate)?
The canonical SMILES for tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate) is CC(C)(C)OC(=O)N1C[C@@H](P(c2ccccc2)c2ccccc2)C[C@H]1CP(c1ccccc1)c1ccccc1.O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.[Ru+2].
What is the InChIKey of tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate)?
The InChIKey is NEPGFMMVAOYBCL-MQBHJHSHSA-L. The full InChI is InChI=1S/C34H37NO2P2.2C2HF3O2.Ru/c1-34(2,3)37-33(36)35-25-32(39(30-20-12-6-13-21-30)31-22-14-7-15-23-31)24-27(35)26-38(28-16-8-4-9-17-28)29-18-10-5-11-19-29;2*3-2(4,5)1(6)7;/h4-23,27,32H,24-26H2,1-3H3;2*(H,6,7);/q;;;+2/p-2/t27-,32-;;;/m0.../s1.
What are the key properties of tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate)?
tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate) has a molecular weight of 880.72 g/mol, XLogP of 5.22, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-diphenylphosphanyl-2-(diphenylphosphanylmethyl)pyrrolidine-1-carboxylate;ruthenium(2+);bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 11535256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).