methyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate

C15H16F3NO3 — CID 134917948

IUPACmethyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@@H](NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H16F3NO3/c1-3-7-11(13(20)22-2)12(10-8-5-4-6-9-10)19-14(21)15(16,17)18/h3-6,8-9,11-12H,1,7H2,2H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyZJZJIMINZINYCX-RYUDHWBXSA-N
MW315.29 g/mol
LogP2.77
Rot. Bonds6

About methyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate

methyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate (PubChem CID 134917948) has the molecular formula C15H16F3NO3 and a molecular weight of 315.29 g/mol. Its IUPAC name is methyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate
PubChem CID134917948
Molecular FormulaC15H16F3NO3
Molecular Weight315.29 g/mol
Exact Mass315.11
IUPAC Namemethyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate
SMILESC=CC[C@H](C(=O)OC)[C@@H](NC(=O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C15H16F3NO3/c1-3-7-11(13(20)22-2)12(10-8-5-4-6-9-10)19-14(21)15(16,17)18/h3-6,8-9,11-12H,1,7H2,2H3,(H,19,21)/t11-,12-/m0/s1
InChIKeyZJZJIMINZINYCX-RYUDHWBXSA-N
XLogP2.77
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.29
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate?
The IUPAC name of methyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate (CID 134917948) is methyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate.
What is the SMILES notation for methyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate?
The canonical SMILES for methyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate is C=CC[C@H](C(=O)OC)[C@@H](NC(=O)C(F)(F)F)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate?
The InChIKey is ZJZJIMINZINYCX-RYUDHWBXSA-N. The full InChI is InChI=1S/C15H16F3NO3/c1-3-7-11(13(20)22-2)12(10-8-5-4-6-9-10)19-14(21)15(16,17)18/h3-6,8-9,11-12H,1,7H2,2H3,(H,19,21)/t11-,12-/m0/s1.
What are the key properties of methyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate?
methyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate has a molecular weight of 315.29 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(R)-phenyl-[(2,2,2-trifluoroacetyl)amino]methyl]pent-4-enoate is sourced from PubChem (CID 134917948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).