prop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate

C18H22F3NO3 — CID 102257840

IUPACprop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCOC(=O)[C@@](CC=C)(N[C@@H](COC)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c1-4-11-17(18(19,20)21,16(23)25-12-5-2)22-15(13-24-3)14-9-7-6-8-10-14/h4-10,15,22H,1-2,11-13H2,3H3/t15-,17+/m0/s1
InChIKeyAFUNKVBBYZORNP-DOTOQJQBSA-N
MW357.37 g/mol
LogP3.57
Rot. Bonds10

About prop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate

prop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate (PubChem CID 102257840) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is prop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameprop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate
PubChem CID102257840
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Nameprop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate
SMILESC=CCOC(=O)[C@@](CC=C)(N[C@@H](COC)c1ccccc1)C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c1-4-11-17(18(19,20)21,16(23)25-12-5-2)22-15(13-24-3)14-9-7-6-8-10-14/h4-10,15,22H,1-2,11-13H2,3H3/t15-,17+/m0/s1
InChIKeyAFUNKVBBYZORNP-DOTOQJQBSA-N
XLogP3.57
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3,3-difluoro-2-[(1R)-2-methoxy-1-phenylethyl]iminohex-5-enoate
CID 101409764
(2-methoxy-1-phenylethyl)carbamic acid
CID 69063915
2-[(2-methoxy-1-phenylethyl)amino]-2-methylpropane-1,3-diol
CID 103464543
methyl 2-phenyl-2-(prop-2-enylamino)acetate
CID 21300031
N-[(1S)-2-methoxy-1-phenylethyl]prop-1-en-2-amine
CID 89012748
methyl 2-phenyl-2-prop-2-enoxyacetate
CID 13341026
methyl (2R)-2-phenyl-2-prop-2-enoxyacetate
CID 5324854
methyl (2S)-2-phenyl-2-prop-2-enoxypent-4-enoate
CID 101079952
N-[(1R)-2-methoxy-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)acetamide
CID 102418814
methyl (E)-4,4,4-trifluoro-3-[[(1S)-2-hydroxy-1-phenylethyl]amino]but-2-enoate
CID 102287562
methyl 2-(4-methoxyanilino)-2-(trifluoromethyl)pent-4-enoate
CID 101266831
bis(3-methoxy-2-phenylpropyl) carbonate
CID 141468293

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of prop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate (CID 102257840) is prop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for prop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for prop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate is C=CCOC(=O)[C@@](CC=C)(N[C@@H](COC)c1ccccc1)C(F)(F)F.
What is the InChIKey of prop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is AFUNKVBBYZORNP-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-4-11-17(18(19,20)21,16(23)25-12-5-2)22-15(13-24-3)14-9-7-6-8-10-14/h4-10,15,22H,1-2,11-13H2,3H3/t15-,17+/m0/s1.
What are the key properties of prop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate?
prop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 357.37 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R)-2-[[(1R)-2-methoxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 102257840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).