About tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate
tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 18607034) has the molecular formula C38H45NO2P2
and a molecular weight of 609.73 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate.
Molecular Properties
| Compound Name | tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate |
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| PubChem CID | 18607034 |
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| Molecular Formula | C38H45NO2P2 |
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| Molecular Weight | 609.73 g/mol |
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| Exact Mass | 609.29 |
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| IUPAC Name | tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate |
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| SMILES | Cc1cccc(P(C[C@@H]2C[C@H](P(c3cccc(C)c3)c3cccc(C)c3)CN2C(=O)OC(C)(C)C)c2cccc(C)c2)c1 |
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| InChI | InChI=1S/C38H45NO2P2/c1-27-12-8-16-32(20-27)42(33-17-9-13-28(2)21-33)26-31-24-36(25-39(31)37(40)41-38(5,6)7)43(34-18-10-14-29(3)22-34)35-19-11-15-30(4)23-35/h8-23,31,36H,24-26H2,1-7H3/t31-,36-/m0/s1 |
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| InChIKey | LNYDSGIMEVYJHL-NWWLCHBLSA-N |
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| XLogP | 7.86 |
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| TPSA | 29.54 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 609.73 |
| LogP ≤ 5 | 7.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phosphor', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate (CID 18607034) is tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate is Cc1cccc(P(C[C@@H]2C[C@H](P(c3cccc(C)c3)c3cccc(C)c3)CN2C(=O)OC(C)(C)C)c2cccc(C)c2)c1.
What is the InChIKey of tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is LNYDSGIMEVYJHL-NWWLCHBLSA-N. The full InChI is InChI=1S/C38H45NO2P2/c1-27-12-8-16-32(20-27)42(33-17-9-13-28(2)21-33)26-31-24-36(25-39(31)37(40)41-38(5,6)7)43(34-18-10-14-29(3)22-34)35-19-11-15-30(4)23-35/h8-23,31,36H,24-26H2,1-7H3/t31-,36-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 609.73 g/mol, XLogP of 7.86, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-bis(3-methylphenyl)phosphanyl-2-[bis(3-methylphenyl)phosphanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 18607034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).