ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate

C18H25F3NO6P — CID 7037347

IUPACethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@](NC(=O)c1ccccc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C18H25F3NO6P/c1-6-26-16(24)17(18(19,20)21,22-15(23)14-10-8-7-9-11-14)29(25,27-12(2)3)28-13(4)5/h7-13H,6H2,1-5H3,(H,22,23)/t17-/m1/s1
InChIKeyWKBPDIXAEJFDAX-QGZVFWFLSA-N
MW439.37 g/mol
LogP4.28
Rot. Bonds9

About ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate

ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate (PubChem CID 7037347) has the molecular formula C18H25F3NO6P and a molecular weight of 439.37 g/mol. Its IUPAC name is ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate
PubChem CID7037347
Molecular FormulaC18H25F3NO6P
Molecular Weight439.37 g/mol
Exact Mass439.14
IUPAC Nameethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@](NC(=O)c1ccccc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C18H25F3NO6P/c1-6-26-16(24)17(18(19,20)21,22-15(23)14-10-8-7-9-11-14)29(25,27-12(2)3)28-13(4)5/h7-13H,6H2,1-5H3,(H,22,23)/t17-/m1/s1
InChIKeyWKBPDIXAEJFDAX-QGZVFWFLSA-N
XLogP4.28
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.37
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-(benzenesulfonamido)-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate
CID 7164469
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-propoxypropanoate
CID 42583067
ethyl (3S)-3-benzamido-2,2-difluoro-3-hydroxypropanoate
CID 2303395
ethyl (2S)-2-benzamido-2-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3,3-trifluoropropanoate
CID 29155642
N-[(2R)-3-ethyl-2-hydroxypentan-3-yl]benzamide
CID 40534992
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
methyl (2S)-2-benzamido-2-bromo-3,3,3-trifluoropropanoate
CID 101241069
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
ethyl 2-fluoro-2-methyl-4-oxo-4-phenylbutanoate
CID 175710484
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate (CID 7037347) is ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate is CCOC(=O)[C@](NC(=O)c1ccccc1)(C(F)(F)F)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate?
The InChIKey is WKBPDIXAEJFDAX-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H25F3NO6P/c1-6-26-16(24)17(18(19,20)21,22-15(23)14-10-8-7-9-11-14)29(25,27-12(2)3)28-13(4)5/h7-13H,6H2,1-5H3,(H,22,23)/t17-/m1/s1.
What are the key properties of ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate?
ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate has a molecular weight of 439.37 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-benzamido-2-di(propan-2-yloxy)phosphoryl-3,3,3-trifluoropropanoate is sourced from PubChem (CID 7037347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).