ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate

C11H14ClN2O6P — CID 58664005

IUPACethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14ClN2O6P/c1-3-19-11(15)8(2)13-21(12,18)20-10-6-4-9(5-7-10)14(16)17/h4-8H,3H2,1-2H3,(H,13,18)/t8-,21?/m0/s1
InChIKeyZQKOQWUGSWHMAG-CBPHCGDMSA-N
MW336.67 g/mol
LogP2.86
Rot. Bonds7

About ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate

ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate (PubChem CID 58664005) has the molecular formula C11H14ClN2O6P and a molecular weight of 336.67 g/mol. Its IUPAC name is ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate
PubChem CID58664005
Molecular FormulaC11H14ClN2O6P
Molecular Weight336.67 g/mol
Exact Mass336.03
IUPAC Nameethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate
SMILESCCOC(=O)[C@H](C)NP(=O)(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H14ClN2O6P/c1-3-19-11(15)8(2)13-21(12,18)20-10-6-4-9(5-7-10)14(16)17/h4-8H,3H2,1-2H3,(H,13,18)/t8-,21?/m0/s1
InChIKeyZQKOQWUGSWHMAG-CBPHCGDMSA-N
XLogP2.86
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.67
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
methyl (2S)-2-[[[[(2S)-1-(2-ethylbutoxy)-1-oxopropan-2-yl]amino]-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156835206
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
propan-2-yl (2S)-2-[[methoxymethyl-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156635379
propan-2-yl (2S)-2-[[(4-chlorophenoxy)-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 156688312
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
methyl (2S)-2-[[chloro-(4-pentylphenoxy)phosphoryl]amino]propanoate
CID 10405425
benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 155759130
propan-2-yl 2-[[hexoxy-(4-nitrophenoxy)phosphoryl]amino]propanoate
CID 174991134

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate (CID 58664005) is ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate?
The InChIKey is ZQKOQWUGSWHMAG-CBPHCGDMSA-N. The full InChI is InChI=1S/C11H14ClN2O6P/c1-3-19-11(15)8(2)13-21(12,18)20-10-6-4-9(5-7-10)14(16)17/h4-8H,3H2,1-2H3,(H,13,18)/t8-,21?/m0/s1.
What are the key properties of ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate?
ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate has a molecular weight of 336.67 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[chloro-(4-nitrophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 58664005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).