cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

C25H29F5NO5P — CID 166913756

IUPACcyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCCCC1
InChIInChI=1S/C25H29F5NO5P/c1-14(24(32)34-16-8-6-5-7-9-16)31-37(33,35-17-12-10-15(11-13-17)25(2,3)4)36-23-21(29)19(27)18(26)20(28)22(23)30/h10-14,16H,5-9H2,1-4H3,(H,31,33)/t14-,37?/m0/s1
InChIKeyPJZKCBOWRWAGBZ-WWRSBIQQSA-N
MW549.47 g/mol
LogP7.10
Rot. Bonds8

About cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate

cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (PubChem CID 166913756) has the molecular formula C25H29F5NO5P and a molecular weight of 549.47 g/mol. Its IUPAC name is cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namecyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
PubChem CID166913756
Molecular FormulaC25H29F5NO5P
Molecular Weight549.47 g/mol
Exact Mass549.17
IUPAC Namecyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate
SMILESC[C@H](NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCCCC1
InChIInChI=1S/C25H29F5NO5P/c1-14(24(32)34-16-8-6-5-7-9-16)31-37(33,35-17-12-10-15(11-13-17)25(2,3)4)36-23-21(29)19(27)18(26)20(28)22(23)30/h10-14,16H,5-9H2,1-4H3,(H,31,33)/t14-,37?/m0/s1
InChIKeyPJZKCBOWRWAGBZ-WWRSBIQQSA-N
XLogP7.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The IUPAC name of cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate (CID 166913756) is cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate.
What is the SMILES notation for cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The canonical SMILES for cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is C[C@H](NP(=O)(Oc1ccc(C(C)(C)C)cc1)Oc1c(F)c(F)c(F)c(F)c1F)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
The InChIKey is PJZKCBOWRWAGBZ-WWRSBIQQSA-N. The full InChI is InChI=1S/C25H29F5NO5P/c1-14(24(32)34-16-8-6-5-7-9-16)31-37(33,35-17-12-10-15(11-13-17)25(2,3)4)36-23-21(29)19(27)18(26)20(28)22(23)30/h10-14,16H,5-9H2,1-4H3,(H,31,33)/t14-,37?/m0/s1.
What are the key properties of cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate?
cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate has a molecular weight of 549.47 g/mol, XLogP of 7.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2S)-2-[[(4-tert-butylphenoxy)-(2,3,4,5,6-pentafluorophenoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 166913756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).