[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

C22H24F3N2O7P — CID 156835301

IUPAC[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](N[P@@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C22H24F3N2O7P/c1-15(21(28)32-18-11-7-16(8-12-18)22(23,24)25)26-35(31,33-19-5-3-2-4-6-19)34-20-13-9-17(10-14-20)27(29)30/h2-6,9-10,13-16,18H,7-8,11-12H2,1H3,(H,26,31)/t15-,16?,18?,35+/m0/s1
InChIKeyIWAAYRSFFQKSJU-GDBZCNNCSA-N
MW516.41 g/mol
LogP5.80
Rot. Bonds9

About [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate

[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (PubChem CID 156835301) has the molecular formula C22H24F3N2O7P and a molecular weight of 516.41 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
PubChem CID156835301
Molecular FormulaC22H24F3N2O7P
Molecular Weight516.41 g/mol
Exact Mass516.13
IUPAC Name[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
SMILESC[C@H](N[P@@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C22H24F3N2O7P/c1-15(21(28)32-18-11-7-16(8-12-18)22(23,24)25)26-35(31,33-19-5-3-2-4-6-19)34-20-13-9-17(10-14-20)27(29)30/h2-6,9-10,13-16,18H,7-8,11-12H2,1H3,(H,26,31)/t15-,16?,18?,35+/m0/s1
InChIKeyIWAAYRSFFQKSJU-GDBZCNNCSA-N
XLogP5.80
TPSA117.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.41
LogP ≤ 55.80
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'}

Analyze [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate with MolForge

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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
(2,2-dimethyloxan-4-yl) 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 156835309
cyclobutyl (2S)-2-aminopropanoate;cyclobutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate;dichlorophosphorylmethane;4-nitrophenol;hydrochloride
CID 158785879
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 166731814
2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoic acid
CID 121344289
propyl 2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 175306102
3,3-dimethylbutyl (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate
CID 86711792
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

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate (CID 156835301) is [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is C[C@H](N[P@@](=O)(Oc1ccccc1)Oc1ccc([N+](=O)[O-])cc1)C(=O)OC1CCC(C(F)(F)F)CC1.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
The InChIKey is IWAAYRSFFQKSJU-GDBZCNNCSA-N. The full InChI is InChI=1S/C22H24F3N2O7P/c1-15(21(28)32-18-11-7-16(8-12-18)22(23,24)25)26-35(31,33-19-5-3-2-4-6-19)34-20-13-9-17(10-14-20)27(29)30/h2-6,9-10,13-16,18H,7-8,11-12H2,1H3,(H,26,31)/t15-,16?,18?,35+/m0/s1.
What are the key properties of [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate?
[4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate has a molecular weight of 516.41 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl] (2S)-2-[[(4-nitrophenoxy)-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 156835301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).