(1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide

C17H22NOP — CID 10985326

IUPAC(1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC1=C(C)[C@@H]2[C@@H](C(=O)N(C)C)C[C@H]1[P@]2c1ccccc1
InChIInChI=1S/C17H22NOP/c1-11-12(2)16-14(17(19)18(3)4)10-15(11)20(16)13-8-6-5-7-9-13/h5-9,14-16H,10H2,1-4H3/t14-,15+,16+,20-/m0/s1
InChIKeyLLKXSLVZADDLAI-ROYATCLZSA-N
MW287.34 g/mol
LogP2.99
Rot. Bonds2

About (1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 10985326) has the molecular formula C17H22NOP and a molecular weight of 287.34 g/mol. Its IUPAC name is (1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID10985326
Molecular FormulaC17H22NOP
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name(1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCC1=C(C)[C@@H]2[C@@H](C(=O)N(C)C)C[C@H]1[P@]2c1ccccc1
InChIInChI=1S/C17H22NOP/c1-11-12(2)16-14(17(19)18(3)4)10-15(11)20(16)13-8-6-5-7-9-13/h5-9,14-16H,10H2,1-4H3/t14-,15+,16+,20-/m0/s1
InChIKeyLLKXSLVZADDLAI-ROYATCLZSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 10985326) is (1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide is CC1=C(C)[C@@H]2[C@@H](C(=O)N(C)C)C[C@H]1[P@]2c1ccccc1.
What is the InChIKey of (1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is LLKXSLVZADDLAI-ROYATCLZSA-N. The full InChI is InChI=1S/C17H22NOP/c1-11-12(2)16-14(17(19)18(3)4)10-15(11)20(16)13-8-6-5-7-9-13/h5-9,14-16H,10H2,1-4H3/t14-,15+,16+,20-/m0/s1.
What are the key properties of (1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 287.34 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,7S)-N,N,5,6-tetramethyl-7-phenyl-7-phosphabicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 10985326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).