ethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate

C25H27ClNO4P — CID 134976907

IUPACethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)OCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27ClNO4P/c1-2-30-24(28)20-27-25(29)31-18-19-32(26,21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3,(H,27,29)
InChIKeyHPLCPVUZUNXXQR-UHFFFAOYSA-N
MW471.92 g/mol
LogP3.96
Rot. Bonds9

About ethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate

ethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate (PubChem CID 134976907) has the molecular formula C25H27ClNO4P and a molecular weight of 471.92 g/mol. Its IUPAC name is ethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate
PubChem CID134976907
Molecular FormulaC25H27ClNO4P
Molecular Weight471.92 g/mol
Exact Mass471.14
IUPAC Nameethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate
SMILESCCOC(=O)CNC(=O)OCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H27ClNO4P/c1-2-30-24(28)20-27-25(29)31-18-19-32(26,21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3,(H,27,29)
InChIKeyHPLCPVUZUNXXQR-UHFFFAOYSA-N
XLogP3.96
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 53.96
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 ethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate?
The IUPAC name of ethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate (CID 134976907) is ethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate.
What is the SMILES notation for ethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate?
The canonical SMILES for ethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate is CCOC(=O)CNC(=O)OCCP(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate?
The InChIKey is HPLCPVUZUNXXQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClNO4P/c1-2-30-24(28)20-27-25(29)31-18-19-32(26,21-12-6-3-7-13-21,22-14-8-4-9-15-22)23-16-10-5-11-17-23/h3-17H,2,18-20H2,1H3,(H,27,29).
What are the key properties of ethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate?
ethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate has a molecular weight of 471.92 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[chloro(triphenyl)-λ5-phosphanyl]ethoxycarbonylamino]acetate is sourced from PubChem (CID 134976907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).