2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate

C13H18Cl2NO4P — CID 123543136

IUPAC2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)COC(=O)C(C)NP(=O)(Cl)Oc1ccccc1Cl
InChIInChI=1S/C13H18Cl2NO4P/c1-9(2)8-19-13(17)10(3)16-21(15,18)20-12-7-5-4-6-11(12)14/h4-7,9-10H,8H2,1-3H3,(H,16,18)
InChIKeyFSBOSKMMIXHSLX-UHFFFAOYSA-N
MW354.17 g/mol
LogP4.24
Rot. Bonds7

About 2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate

2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate (PubChem CID 123543136) has the molecular formula C13H18Cl2NO4P and a molecular weight of 354.17 g/mol. Its IUPAC name is 2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Name2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate
PubChem CID123543136
Molecular FormulaC13H18Cl2NO4P
Molecular Weight354.17 g/mol
Exact Mass353.04
IUPAC Name2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate
SMILESCC(C)COC(=O)C(C)NP(=O)(Cl)Oc1ccccc1Cl
InChIInChI=1S/C13H18Cl2NO4P/c1-9(2)8-19-13(17)10(3)16-21(15,18)20-12-7-5-4-6-11(12)14/h4-7,9-10H,8H2,1-3H3,(H,16,18)
InChIKeyFSBOSKMMIXHSLX-UHFFFAOYSA-N
XLogP4.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.17
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenoxy)-N-(1-ethoxy-1-oxopropan-2-yl)phosphonamidic acid
CID 69010591
ethyl (2R)-2-[[chloro-[2-(3-methoxy-3-oxopropyl)phenoxy]phosphoryl]amino]propanoate
CID 87527133
butyl (2S)-2-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]propanoate
CID 59483399
(3S)-3-[[chloro(naphthalen-1-yloxy)phosphoryl]amino]butan-2-one
CID 58369210
benzyl (2S)-2-[[(2-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(2-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[(4-chlorophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 161093827
benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 155759130
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 72517256
(2-chlorophenyl) (2S)-2-(methylamino)propanoate
CID 175000753
(2-chlorophenyl) N-(2-aminopropyl)carbamate
CID 83823727
methane;2-methylpropyl 2-[[chloro(naphthalen-1-yloxy)phosphanyl]amino]propanoate
CID 144654245
2-methylpropyl (2S)-2-(4-chloroanilino)propanoate
CID 54074575

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of 2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate (CID 123543136) is 2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for 2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for 2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate is CC(C)COC(=O)C(C)NP(=O)(Cl)Oc1ccccc1Cl.
What is the InChIKey of 2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is FSBOSKMMIXHSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Cl2NO4P/c1-9(2)8-19-13(17)10(3)16-21(15,18)20-12-7-5-4-6-11(12)14/h4-7,9-10H,8H2,1-3H3,(H,16,18).
What are the key properties of 2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate?
2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 354.17 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[[chloro-(2-chlorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 123543136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).