methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate

C13H15ClNO3P — CID 22094967

IUPACmethyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1CC=CP1(=O)Cl
InChIInChI=1S/C13H15ClNO3P/c1-18-13(16)12(10-11-6-3-2-4-7-11)15-8-5-9-19(15,14)17/h2-7,9,12H,8,10H2,1H3
InChIKeyZWAZKWYRSVBXCB-UHFFFAOYSA-N
MW299.69 g/mol
LogP3.03
Rot. Bonds4

About methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate

methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate (PubChem CID 22094967) has the molecular formula C13H15ClNO3P and a molecular weight of 299.69 g/mol. Its IUPAC name is methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate
PubChem CID22094967
Molecular FormulaC13H15ClNO3P
Molecular Weight299.69 g/mol
Exact Mass299.05
IUPAC Namemethyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)N1CC=CP1(=O)Cl
InChIInChI=1S/C13H15ClNO3P/c1-18-13(16)12(10-11-6-3-2-4-7-11)15-8-5-9-19(15,14)17/h2-7,9,12H,8,10H2,1H3
InChIKeyZWAZKWYRSVBXCB-UHFFFAOYSA-N
XLogP3.03
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.69
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
CID 135574815
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938
methyl 2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-phenylpropanoate
CID 3288684
methyl (2R)-2-[2-(4-methoxyphenyl)-2-oxo-1,3,2λ5-oxazaphosphinan-3-yl]-3-phenylpropanoate
CID 86585562
methyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate
CID 10600205
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (2S)-2-(3-carbamoyl-2,5-dimethylpyrrol-1-yl)-3-phenylpropanoate
CID 2101098
methyl 2-[(2S)-2-(benzylsulfanylmethyl)aziridin-1-yl]-3-phenylpropanoate
CID 87899013
methyl (2S)-3-phenyl-2-(4-propyltriazol-1-yl)propanoate
CID 102385646
methyl (2S)-2-(3-amino-5-methyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoate
CID 145173321

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate?
The IUPAC name of methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate (CID 22094967) is methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate.
What is the SMILES notation for methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate?
The canonical SMILES for methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)N1CC=CP1(=O)Cl.
What is the InChIKey of methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate?
The InChIKey is ZWAZKWYRSVBXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClNO3P/c1-18-13(16)12(10-11-6-3-2-4-7-11)15-8-5-9-19(15,14)17/h2-7,9,12H,8,10H2,1H3.
What are the key properties of methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate?
methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate has a molecular weight of 299.69 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-chloro-2-oxo-5H-1,2λ5-azaphosphol-1-yl)-3-phenylpropanoate is sourced from PubChem (CID 22094967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).