ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate

C20H24NO5P — CID 58039221

IUPACethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1P(=O)(Oc1ccccc1)Oc1ccc(C)cc1
InChIInChI=1S/C20H24NO5P/c1-3-24-20(22)19-10-7-15-21(19)27(23,25-17-8-5-4-6-9-17)26-18-13-11-16(2)12-14-18/h4-6,8-9,11-14,19H,3,7,10,15H2,1-2H3/t19-,27?/m0/s1
InChIKeyAZBYVBTYKOOAQG-JDEXWRGDSA-N
MW389.39 g/mol
LogP4.59
Rot. Bonds7

About ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate (PubChem CID 58039221) has the molecular formula C20H24NO5P and a molecular weight of 389.39 g/mol. Its IUPAC name is ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate
PubChem CID58039221
Molecular FormulaC20H24NO5P
Molecular Weight389.39 g/mol
Exact Mass389.14
IUPAC Nameethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN1P(=O)(Oc1ccccc1)Oc1ccc(C)cc1
InChIInChI=1S/C20H24NO5P/c1-3-24-20(22)19-10-7-15-21(19)27(23,25-17-8-5-4-6-9-17)26-18-13-11-16(2)12-14-18/h4-6,8-9,11-14,19H,3,7,10,15H2,1-2H3/t19-,27?/m0/s1
InChIKeyAZBYVBTYKOOAQG-JDEXWRGDSA-N
XLogP4.59
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate (CID 58039221) is ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1CCCN1P(=O)(Oc1ccccc1)Oc1ccc(C)cc1.
What is the InChIKey of ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate?
The InChIKey is AZBYVBTYKOOAQG-JDEXWRGDSA-N. The full InChI is InChI=1S/C20H24NO5P/c1-3-24-20(22)19-10-7-15-21(19)27(23,25-17-8-5-4-6-9-17)26-18-13-11-16(2)12-14-18/h4-6,8-9,11-14,19H,3,7,10,15H2,1-2H3/t19-,27?/m0/s1.
What are the key properties of ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate has a molecular weight of 389.39 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(4-methylphenoxy)-phenoxyphosphoryl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58039221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).