cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate

C13H17ClNO4P — CID 72517256

IUPACcyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate
SMILESCC(NP(=O)(Cl)Oc1ccccc1)C(=O)OC1CCC1
InChIInChI=1S/C13H17ClNO4P/c1-10(13(16)18-11-8-5-9-11)15-20(14,17)19-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,15,17)
InChIKeyQNROABKSCZMLRI-UHFFFAOYSA-N
MW317.71 g/mol
LogP3.49
Rot. Bonds6

About cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate

cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate (PubChem CID 72517256) has the molecular formula C13H17ClNO4P and a molecular weight of 317.71 g/mol. Its IUPAC name is cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate
PubChem CID72517256
Molecular FormulaC13H17ClNO4P
Molecular Weight317.71 g/mol
Exact Mass317.06
IUPAC Namecyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate
SMILESCC(NP(=O)(Cl)Oc1ccccc1)C(=O)OC1CCC1
InChIInChI=1S/C13H17ClNO4P/c1-10(13(16)18-11-8-5-9-11)15-20(14,17)19-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,15,17)
InChIKeyQNROABKSCZMLRI-UHFFFAOYSA-N
XLogP3.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.71
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cycloheptyl (2S)-2-[[phenoxy(propan-2-yl)phosphoryl]amino]propanoate
CID 59853405
cyclohexyl (2S)-2-[[ethyl(phenoxy)phosphoryl]amino]propanoate
CID 170067038
cyclobutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate;cyclobutyl (2S)-2-[[phenoxy-(2,3,4,6-tetrafluoro-5-methylphenoxy)phosphoryl]amino]propanoate
CID 161485657
cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835329
heptadecyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741486
cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride
CID 158785879
pentadecan-8-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate
CID 168741609
cyclohexyl (2S)-2-[[chloro(methyl)phosphoryl]amino]propanoate
CID 90251497
benzyl (2S)-2-[[chloro-(4-methylphenoxy)phosphoryl]amino]propanoate
CID 155759130
dimethyl (2R)-2-[[chloro(phenoxy)phosphoryl]amino]butanedioate
CID 11994048
propan-2-yl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]-2-phosphanylacetate
CID 146559026
cyclohexyl 2-[[[(1-cyclohexyloxy-1-oxopropan-2-yl)amino]-methylphosphoryl]amino]propanoate
CID 123600330

Frequently Asked Questions

What is the IUPAC name of cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate?
The IUPAC name of cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate (CID 72517256) is cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate is CC(NP(=O)(Cl)Oc1ccccc1)C(=O)OC1CCC1.
What is the InChIKey of cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate?
The InChIKey is QNROABKSCZMLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClNO4P/c1-10(13(16)18-11-8-5-9-11)15-20(14,17)19-12-6-3-2-4-7-12/h2-4,6-7,10-11H,5,8-9H2,1H3,(H,15,17).
What are the key properties of cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate?
cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate has a molecular weight of 317.71 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 2-[[chloro(phenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 72517256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).