methyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate

C21H25ClNO5P — CID 91293813

IUPACmethyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate
SMILESCCC[C@H](C(=O)OC)N1CCCOP1(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClNO5P/c1-3-5-20(21(24)26-2)23-14-4-15-27-29(23,25)19-12-10-18(11-13-19)28-17-8-6-16(22)7-9-17/h6-13,20H,3-5,14-15H2,1-2H3/t20-,29?/m1/s1
InChIKeyJCFNUOOSAJPHSR-CUXXENAFSA-N
MW437.86 g/mol
LogP5.01
Rot. Bonds7

About methyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate

methyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate (PubChem CID 91293813) has the molecular formula C21H25ClNO5P and a molecular weight of 437.86 g/mol. Its IUPAC name is methyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate
PubChem CID91293813
Molecular FormulaC21H25ClNO5P
Molecular Weight437.86 g/mol
Exact Mass437.12
IUPAC Namemethyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate
SMILESCCC[C@H](C(=O)OC)N1CCCOP1(=O)c1ccc(Oc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H25ClNO5P/c1-3-5-20(21(24)26-2)23-14-4-15-27-29(23,25)19-12-10-18(11-13-19)28-17-8-6-16(22)7-9-17/h6-13,20H,3-5,14-15H2,1-2H3/t20-,29?/m1/s1
InChIKeyJCFNUOOSAJPHSR-CUXXENAFSA-N
XLogP5.01
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.86
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate?
The IUPAC name of methyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate (CID 91293813) is methyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate.
What is the SMILES notation for methyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate?
The canonical SMILES for methyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate is CCC[C@H](C(=O)OC)N1CCCOP1(=O)c1ccc(Oc2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate?
The InChIKey is JCFNUOOSAJPHSR-CUXXENAFSA-N. The full InChI is InChI=1S/C21H25ClNO5P/c1-3-5-20(21(24)26-2)23-14-4-15-27-29(23,25)19-12-10-18(11-13-19)28-17-8-6-16(22)7-9-17/h6-13,20H,3-5,14-15H2,1-2H3/t20-,29?/m1/s1.
What are the key properties of methyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate?
methyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate has a molecular weight of 437.86 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[2-[4-(4-chlorophenoxy)phenyl]-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]pentanoate is sourced from PubChem (CID 91293813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).