bis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide

C51H59N3O7P2 — CID 139037229

IUPACbis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)N[C@@H](c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.CN(C)C=O
InChIInChI=1S/2C24H26NO3P.C3H7NO/c2*1-24(2,3)28-23(26)25-22(19-13-7-4-8-14-19)29(27,20-15-9-5-10-16-20)21-17-11-6-12-18-21;1-4(2)3-5/h2*4-18,22H,1-3H3,(H,25,26);3H,1-2H3/t2*22-;/m11./s1
InChIKeyBQKUPPXWJHUJBS-LJWMURKVSA-N
MW888.00 g/mol
LogP10.15
Rot. Bonds11

About bis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide

bis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide (PubChem CID 139037229) has the molecular formula C51H59N3O7P2 and a molecular weight of 888.00 g/mol. Its IUPAC name is bis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide.

Molecular Properties

Compound Namebis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide
PubChem CID139037229
Molecular FormulaC51H59N3O7P2
Molecular Weight888.00 g/mol
Exact Mass887.38
IUPAC Namebis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide
SMILESCC(C)(C)OC(=O)N[C@@H](c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)N[C@@H](c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.CN(C)C=O
InChIInChI=1S/2C24H26NO3P.C3H7NO/c2*1-24(2,3)28-23(26)25-22(19-13-7-4-8-14-19)29(27,20-15-9-5-10-16-20)21-17-11-6-12-18-21;1-4(2)3-5/h2*4-18,22H,1-3H3,(H,25,26);3H,1-2H3/t2*22-;/m11./s1
InChIKeyBQKUPPXWJHUJBS-LJWMURKVSA-N
XLogP10.15
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500888.00
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide?
The IUPAC name of bis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide (CID 139037229) is bis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide.
What is the SMILES notation for bis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide?
The canonical SMILES for bis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide is CC(C)(C)OC(=O)N[C@@H](c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.CC(C)(C)OC(=O)N[C@@H](c1ccccc1)P(=O)(c1ccccc1)c1ccccc1.CN(C)C=O.
What is the InChIKey of bis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide?
The InChIKey is BQKUPPXWJHUJBS-LJWMURKVSA-N. The full InChI is InChI=1S/2C24H26NO3P.C3H7NO/c2*1-24(2,3)28-23(26)25-22(19-13-7-4-8-14-19)29(27,20-15-9-5-10-16-20)21-17-11-6-12-18-21;1-4(2)3-5/h2*4-18,22H,1-3H3,(H,25,26);3H,1-2H3/t2*22-;/m11./s1.
What are the key properties of bis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide?
bis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide has a molecular weight of 888.00 g/mol, XLogP of 10.15, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl N-[(R)-diphenylphosphoryl(phenyl)methyl]carbamate);N,N-dimethylformamide is sourced from PubChem (CID 139037229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).