(2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine

C27H26NOP — CID 54565484

IUPAC(2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine
SMILESC[C@H]1CCCN1c1c(P(=O)(c2ccccc2)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C27H26NOP/c1-21-11-10-20-28(21)27-25-17-9-8-12-22(25)18-19-26(27)30(29,23-13-4-2-5-14-23)24-15-6-3-7-16-24/h2-9,12-19,21H,10-11,20H2,1H3/t21-/m0/s1
InChIKeyZTNDDFIFJAJAFA-NRFANRHFSA-N
MW411.49 g/mol
LogP5.47
Rot. Bonds4

About (2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine

(2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine (PubChem CID 54565484) has the molecular formula C27H26NOP and a molecular weight of 411.49 g/mol. Its IUPAC name is (2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine.

Molecular Properties

Compound Name(2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine
PubChem CID54565484
Molecular FormulaC27H26NOP
Molecular Weight411.49 g/mol
Exact Mass411.18
IUPAC Name(2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine
SMILESC[C@H]1CCCN1c1c(P(=O)(c2ccccc2)c2ccccc2)ccc2ccccc12
InChIInChI=1S/C27H26NOP/c1-21-11-10-20-28(21)27-25-17-9-8-12-22(25)18-19-26(27)30(29,23-13-4-2-5-14-23)24-15-6-3-7-16-24/h2-9,12-19,21H,10-11,20H2,1H3/t21-/m0/s1
InChIKeyZTNDDFIFJAJAFA-NRFANRHFSA-N
XLogP5.47
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.49
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine?
The IUPAC name of (2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine (CID 54565484) is (2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine.
What is the SMILES notation for (2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine?
The canonical SMILES for (2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine is C[C@H]1CCCN1c1c(P(=O)(c2ccccc2)c2ccccc2)ccc2ccccc12.
What is the InChIKey of (2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine?
The InChIKey is ZTNDDFIFJAJAFA-NRFANRHFSA-N. The full InChI is InChI=1S/C27H26NOP/c1-21-11-10-20-28(21)27-25-17-9-8-12-22(25)18-19-26(27)30(29,23-13-4-2-5-14-23)24-15-6-3-7-16-24/h2-9,12-19,21H,10-11,20H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine?
(2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine has a molecular weight of 411.49 g/mol, XLogP of 5.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-diphenylphosphorylnaphthalen-1-yl)-2-methylpyrrolidine is sourced from PubChem (CID 54565484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).