ethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate

C24H23N2O3P — CID 135053835

IUPACethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(P(=O)(c2ccccc2)c2ccccc2)[C@H]1c1cccnc1
InChIInChI=1S/C24H23N2O3P/c1-2-29-24(27)22-15-17-26(23(22)19-10-9-16-25-18-19)30(28,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,18,23H,2,17H2,1H3/t23-/m0/s1
InChIKeyKBNHPNAQWAMJLZ-QHCPKHFHSA-N
MW418.43 g/mol
LogP3.86
Rot. Bonds6

About ethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate

ethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate (PubChem CID 135053835) has the molecular formula C24H23N2O3P and a molecular weight of 418.43 g/mol. Its IUPAC name is ethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate
PubChem CID135053835
Molecular FormulaC24H23N2O3P
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Nameethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate
SMILESCCOC(=O)C1=CCN(P(=O)(c2ccccc2)c2ccccc2)[C@H]1c1cccnc1
InChIInChI=1S/C24H23N2O3P/c1-2-29-24(27)22-15-17-26(23(22)19-10-9-16-25-18-19)30(28,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,18,23H,2,17H2,1H3/t23-/m0/s1
InChIKeyKBNHPNAQWAMJLZ-QHCPKHFHSA-N
XLogP3.86
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.86
H-Bond Donors ≤ 50
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 ethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate?
The IUPAC name of ethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate (CID 135053835) is ethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate.
What is the SMILES notation for ethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate?
The canonical SMILES for ethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate is CCOC(=O)C1=CCN(P(=O)(c2ccccc2)c2ccccc2)[C@H]1c1cccnc1.
What is the InChIKey of ethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate?
The InChIKey is KBNHPNAQWAMJLZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H23N2O3P/c1-2-29-24(27)22-15-17-26(23(22)19-10-9-16-25-18-19)30(28,20-11-5-3-6-12-20)21-13-7-4-8-14-21/h3-16,18,23H,2,17H2,1H3/t23-/m0/s1.
What are the key properties of ethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate?
ethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate has a molecular weight of 418.43 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-diphenylphosphoryl-2-pyridin-3-yl-2,5-dihydropyrrole-3-carboxylate is sourced from PubChem (CID 135053835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).