ethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate

C16H20F3NO3 — CID 15953650

IUPACethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate
SMILESC=CC[C@](N[C@@H](CO)c1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H20F3NO3/c1-3-10-15(16(17,18)19,14(22)23-4-2)20-13(11-21)12-8-6-5-7-9-12/h3,5-9,13,20-21H,1,4,10-11H2,2H3/t13-,15-/m0/s1
InChIKeyDCHOOIXBVAXAJG-ZFWWWQNUSA-N
MW331.33 g/mol
LogP2.75
Rot. Bonds8

About ethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate

ethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate (PubChem CID 15953650) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate
PubChem CID15953650
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Nameethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate
SMILESC=CC[C@](N[C@@H](CO)c1ccccc1)(C(=O)OCC)C(F)(F)F
InChIInChI=1S/C16H20F3NO3/c1-3-10-15(16(17,18)19,14(22)23-4-2)20-13(11-21)12-8-6-5-7-9-12/h3,5-9,13,20-21H,1,4,10-11H2,2H3/t13-,15-/m0/s1
InChIKeyDCHOOIXBVAXAJG-ZFWWWQNUSA-N
XLogP2.75
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate?
The IUPAC name of ethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate (CID 15953650) is ethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate.
What is the SMILES notation for ethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate?
The canonical SMILES for ethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate is C=CC[C@](N[C@@H](CO)c1ccccc1)(C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate?
The InChIKey is DCHOOIXBVAXAJG-ZFWWWQNUSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-3-10-15(16(17,18)19,14(22)23-4-2)20-13(11-21)12-8-6-5-7-9-12/h3,5-9,13,20-21H,1,4,10-11H2,2H3/t13-,15-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate?
ethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate has a molecular weight of 331.33 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(1R)-2-hydroxy-1-phenylethyl]amino]-2-(trifluoromethyl)pent-4-enoate is sourced from PubChem (CID 15953650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).