methyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate

C13H18NO7P — CID 50906336

IUPACmethyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate
SMILESCOC(=O)CC(CP(=O)(OC)OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18NO7P/c1-19-13(15)8-11(9-22(18,20-2)21-3)10-4-6-12(7-5-10)14(16)17/h4-7,11H,8-9H2,1-3H3
InChIKeyNLLCNKGEBMETNT-UHFFFAOYSA-N
MW331.26 g/mol
LogP2.73
Rot. Bonds8

About methyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate

methyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate (PubChem CID 50906336) has the molecular formula C13H18NO7P and a molecular weight of 331.26 g/mol. Its IUPAC name is methyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate
PubChem CID50906336
Molecular FormulaC13H18NO7P
Molecular Weight331.26 g/mol
Exact Mass331.08
IUPAC Namemethyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate
SMILESCOC(=O)CC(CP(=O)(OC)OC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H18NO7P/c1-19-13(15)8-11(9-22(18,20-2)21-3)10-4-6-12(7-5-10)14(16)17/h4-7,11H,8-9H2,1-3H3
InChIKeyNLLCNKGEBMETNT-UHFFFAOYSA-N
XLogP2.73
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.26
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-3-amino-3-(4-nitrophenyl)propanoate;hydrochloride
CID 170900233
methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate
CID 23067147
methyl 3-(4-bromophenyl)-4-nitrobutanoate
CID 10891977
methyl 5-hydroxy-5-(4-nitrophenyl)-3-prop-2-enoxypentanoate
CID 10968873
methyl (3R)-3-(3-nitrophenyl)pentanoate
CID 10776246
methyl (3S)-3-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 91556089
methyl 2,4-bis(4-nitrophenyl)-4-oxobutanoate
CID 10133009
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303
2-(4-nitrophenyl)butanedioate
CID 4632512
4-hydroxy-1-methoxy-4-(4-nitrophenyl)butan-2-one
CID 11402179
1-dimethoxyphosphoryl-N-(dimethylphosphorylmethyl)-1-(4-nitrophenyl)methanamine
CID 25112906
dimethyl propanedioate;1-fluoro-4-nitrobenzene
CID 174733848

Frequently Asked Questions

What is the IUPAC name of methyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate?
The IUPAC name of methyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate (CID 50906336) is methyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate.
What is the SMILES notation for methyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate?
The canonical SMILES for methyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate is COC(=O)CC(CP(=O)(OC)OC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate?
The InChIKey is NLLCNKGEBMETNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18NO7P/c1-19-13(15)8-11(9-22(18,20-2)21-3)10-4-6-12(7-5-10)14(16)17/h4-7,11H,8-9H2,1-3H3.
What are the key properties of methyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate?
methyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate has a molecular weight of 331.26 g/mol, XLogP of 2.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-dimethoxyphosphoryl-3-(4-nitrophenyl)butanoate is sourced from PubChem (CID 50906336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).