benzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate

C16H16ClFNO4P — CID 11574282

IUPACbenzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Cl)Oc1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H16ClFNO4P/c1-12(16(20)22-11-13-5-3-2-4-6-13)19-24(17,21)23-15-9-7-14(18)8-10-15/h2-10,12H,11H2,1H3,(H,19,21)/t12-,24?/m0/s1
InChIKeyBTQPZUNUXLMNDF-JMSDCMLSSA-N
MW371.73 g/mol
LogP4.27
Rot. Bonds7

About benzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate

benzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 11574282) has the molecular formula C16H16ClFNO4P and a molecular weight of 371.73 g/mol. Its IUPAC name is benzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate
PubChem CID11574282
Molecular FormulaC16H16ClFNO4P
Molecular Weight371.73 g/mol
Exact Mass371.05
IUPAC Namebenzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Cl)Oc1ccc(F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C16H16ClFNO4P/c1-12(16(20)22-11-13-5-3-2-4-6-13)19-24(17,21)23-15-9-7-14(18)8-10-15/h2-10,12H,11H2,1H3,(H,19,21)/t12-,24?/m0/s1
InChIKeyBTQPZUNUXLMNDF-JMSDCMLSSA-N
XLogP4.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.73
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate (CID 11574282) is benzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate is C[C@H](NP(=O)(Cl)Oc1ccc(F)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is BTQPZUNUXLMNDF-JMSDCMLSSA-N. The full InChI is InChI=1S/C16H16ClFNO4P/c1-12(16(20)22-11-13-5-3-2-4-6-13)19-24(17,21)23-15-9-7-14(18)8-10-15/h2-10,12H,11H2,1H3,(H,19,21)/t12-,24?/m0/s1.
What are the key properties of benzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate?
benzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 371.73 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[chloro-(4-fluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 11574282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).