ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate

C22H27N2O7P — CID 175315244

IUPACethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate
SMILESCCOC(=O)C(NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C22H27N2O7P/c1-2-29-22(25)21(17-9-5-3-6-10-17)23-32(28,30-19-11-7-4-8-12-19)31-20-15-13-18(14-16-20)24(26)27/h4,7-8,11-17,21H,2-3,5-6,9-10H2,1H3,(H,23,28)
InChIKeyOQVHWHBFPDMKDB-UHFFFAOYSA-N
MW462.44 g/mol
LogP5.26
Rot. Bonds10

About ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate

ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate (PubChem CID 175315244) has the molecular formula C22H27N2O7P and a molecular weight of 462.44 g/mol. Its IUPAC name is ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate
PubChem CID175315244
Molecular FormulaC22H27N2O7P
Molecular Weight462.44 g/mol
Exact Mass462.16
IUPAC Nameethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate
SMILESCCOC(=O)C(NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C1CCCCC1
InChIInChI=1S/C22H27N2O7P/c1-2-29-22(25)21(17-9-5-3-6-10-17)23-32(28,30-19-11-7-4-8-12-19)31-20-15-13-18(14-16-20)24(26)27/h4,7-8,11-17,21H,2-3,5-6,9-10H2,1H3,(H,23,28)
InChIKeyOQVHWHBFPDMKDB-UHFFFAOYSA-N
XLogP5.26
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.44
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

(2S)-2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetic acid
CID 166063088
cyclohexyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835329
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
hexadecyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835415
deuterium monohydride;ethyl (2S)-2-amino-3-phenylpropanoate;ethyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]-3-phenylpropanoate;hydrochloride
CID 159628951
2-ethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 121304098
[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835301
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 18954401
[(2S)-2-[bis(4-nitrophenoxy)phosphorylamino]propyl] 2-methylpropanoate
CID 118966296
3-methoxypropyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835242

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate?
The IUPAC name of ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate (CID 175315244) is ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate.
What is the SMILES notation for ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate?
The canonical SMILES for ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate is CCOC(=O)C(NP(=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C1CCCCC1.
What is the InChIKey of ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate?
The InChIKey is OQVHWHBFPDMKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O7P/c1-2-29-22(25)21(17-9-5-3-6-10-17)23-32(28,30-19-11-7-4-8-12-19)31-20-15-13-18(14-16-20)24(26)27/h4,7-8,11-17,21H,2-3,5-6,9-10H2,1H3,(H,23,28).
What are the key properties of ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate?
ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate has a molecular weight of 462.44 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexyl-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]acetate is sourced from PubChem (CID 175315244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).