(2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

C22H27N2O8P — CID 156835309

IUPAC(2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCC(NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCOC(C)(C)C1
InChIInChI=1S/C22H27N2O8P/c1-16(21(25)30-20-13-14-29-22(2,3)15-20)23-33(28,31-18-7-5-4-6-8-18)32-19-11-9-17(10-12-19)24(26)27/h4-12,16,20H,13-15H2,1-3H3,(H,23,28)
InChIKeyUNDASPBTSNIGEC-UHFFFAOYSA-N
MW478.44 g/mol
LogP4.64
Rot. Bonds9

About (2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

(2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 156835309) has the molecular formula C22H27N2O8P and a molecular weight of 478.44 g/mol. Its IUPAC name is (2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name(2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
PubChem CID156835309
Molecular FormulaC22H27N2O8P
Molecular Weight478.44 g/mol
Exact Mass478.15
IUPAC Name(2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESCC(NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCOC(C)(C)C1
InChIInChI=1S/C22H27N2O8P/c1-16(21(25)30-20-13-14-29-22(2,3)15-20)23-33(28,31-18-7-5-4-6-8-18)32-19-11-9-17(10-12-19)24(26)27/h4-12,16,20H,13-15H2,1-3H3,(H,23,28)
InChIKeyUNDASPBTSNIGEC-UHFFFAOYSA-N
XLogP4.64
TPSA126.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.44
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835329
(1-methylpyrrolidin-3-yl) (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 166063117
[(3R)-1-methylpyrrolidin-3-yl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835605
[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835301
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride
CID 158785879
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
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242
N,N-diethylethanamine;(1-methylcyclopropyl)methyl (2S)-2-(chloroamino)propanoate;(1-methylcyclopropyl)methyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 167567204

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of (2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 156835309) is (2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for (2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for (2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is CC(NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCOC(C)(C)C1.
What is the InChIKey of (2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is UNDASPBTSNIGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O8P/c1-16(21(25)30-20-13-14-29-22(2,3)15-20)23-33(28,31-18-7-5-4-6-8-18)32-19-11-9-17(10-12-19)24(26)27/h4-12,16,20H,13-15H2,1-3H3,(H,23,28).
What are the key properties of (2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
(2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 478.44 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156835309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).