2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol

C28H35N2O2P — CID 11431168

IUPAC2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol
SMILESCCN(CCO)C[C@@H]1CCCN1c1c(OC)cccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35N2O2P/c1-3-29(20-21-31)22-23-12-11-19-30(23)28-26(32-2)17-10-18-27(28)33(24-13-6-4-7-14-24)25-15-8-5-9-16-25/h4-10,13-18,23,31H,3,11-12,19-22H2,1-2H3/t23-/m0/s1
InChIKeyDFMIZAPZKSXDLG-QHCPKHFHSA-N
MW462.57 g/mol
LogP3.74
Rot. Bonds10

About 2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol

2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol (PubChem CID 11431168) has the molecular formula C28H35N2O2P and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol.

Molecular Properties

Compound Name2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol
PubChem CID11431168
Molecular FormulaC28H35N2O2P
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC Name2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol
SMILESCCN(CCO)C[C@@H]1CCCN1c1c(OC)cccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H35N2O2P/c1-3-29(20-21-31)22-23-12-11-19-30(23)28-26(32-2)17-10-18-27(28)33(24-13-6-4-7-14-24)25-15-8-5-9-16-25/h4-10,13-18,23,31H,3,11-12,19-22H2,1-2H3/t23-/m0/s1
InChIKeyDFMIZAPZKSXDLG-QHCPKHFHSA-N
XLogP3.74
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol?
The IUPAC name of 2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol (CID 11431168) is 2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol.
What is the SMILES notation for 2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol?
The canonical SMILES for 2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol is CCN(CCO)C[C@@H]1CCCN1c1c(OC)cccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol?
The InChIKey is DFMIZAPZKSXDLG-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H35N2O2P/c1-3-29(20-21-31)22-23-12-11-19-30(23)28-26(32-2)17-10-18-27(28)33(24-13-6-4-7-14-24)25-15-8-5-9-16-25/h4-10,13-18,23,31H,3,11-12,19-22H2,1-2H3/t23-/m0/s1.
What are the key properties of 2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol?
2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol has a molecular weight of 462.57 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(2-diphenylphosphanyl-6-methoxyphenyl)pyrrolidin-2-yl]methyl-ethylamino]ethanol is sourced from PubChem (CID 11431168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).