(1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate

C10H19ClN3O5P — CID 11163235

IUPAC(1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate
SMILESCCOP(=O)(CC(CN=[N+]=[N-])OC(=O)CCCl)OCC
InChIInChI=1S/C10H19ClN3O5P/c1-3-17-20(16,18-4-2)8-9(7-13-14-12)19-10(15)5-6-11/h9H,3-8H2,1-2H3
InChIKeyNHPWUVLXLPHESF-UHFFFAOYSA-N
MW327.71 g/mol
LogP3.10
Rot. Bonds11

About (1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate

(1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate (PubChem CID 11163235) has the molecular formula C10H19ClN3O5P and a molecular weight of 327.71 g/mol. Its IUPAC name is (1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate.

Molecular Properties

Compound Name(1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate
PubChem CID11163235
Molecular FormulaC10H19ClN3O5P
Molecular Weight327.71 g/mol
Exact Mass327.08
IUPAC Name(1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate
SMILESCCOP(=O)(CC(CN=[N+]=[N-])OC(=O)CCCl)OCC
InChIInChI=1S/C10H19ClN3O5P/c1-3-17-20(16,18-4-2)8-9(7-13-14-12)19-10(15)5-6-11/h9H,3-8H2,1-2H3
InChIKeyNHPWUVLXLPHESF-UHFFFAOYSA-N
XLogP3.10
TPSA110.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-azido-3-hydroxybutanoate
CID 14685344
ethyl (3S)-4-azido-3-hydroxybutanoate
CID 10888398
1-azido-3-diethoxyphosphorylpropane
CID 10867835
[(2S,3S)-1-azido-4-dibutoxyphosphoryloxy-3-pentanoyloxybutan-2-yl] pentanoate
CID 118554728
2-diethoxyphosphorylacetyl azide
CID 59835448
(2R)-2-azido-4-diethoxyphosphorylbutanoic acid
CID 101406077
[(2S,3S)-4-azido-3-octadecanoyloxy-1-phosphonooxybutan-2-yl] (10Z,13Z)-nonadeca-10,13-dienoate
CID 176808983
ethyl 3-azido-2-hydroxypropanoate
CID 10888191
(2R)-3-azido-2-[di(propan-2-yloxy)phosphorylmethylperoxy]propan-1-ol
CID 22880057
1-diethoxyphosphoryl-2-methylhexan-3-one
CID 102517831
methyl 3-azido-2-[(2-ethoxy-2-oxoethyl)amino]propanoate
CID 75040874
2-(diethoxyphosphorylmethyl)pentanedioic acid
CID 118871925

Frequently Asked Questions

What is the IUPAC name of (1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate?
The IUPAC name of (1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate (CID 11163235) is (1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate.
What is the SMILES notation for (1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate?
The canonical SMILES for (1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate is CCOP(=O)(CC(CN=[N+]=[N-])OC(=O)CCCl)OCC.
What is the InChIKey of (1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate?
The InChIKey is NHPWUVLXLPHESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClN3O5P/c1-3-17-20(16,18-4-2)8-9(7-13-14-12)19-10(15)5-6-11/h9H,3-8H2,1-2H3.
What are the key properties of (1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate?
(1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate has a molecular weight of 327.71 g/mol, XLogP of 3.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-azido-3-diethoxyphosphorylpropan-2-yl) 3-chloropropanoate is sourced from PubChem (CID 11163235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).