methyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

C16H18F3NO4 — CID 134872341

IUPACmethyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=C[C@H](COCc1ccccc1)C(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C16H18F3NO4/c1-3-12(10-24-9-11-7-5-4-6-8-11)13(14(21)23-2)20-15(22)16(17,18)19/h3-8,12-13H,1,9-10H2,2H3,(H,20,22)/t12-,13?/m1/s1
InChIKeyPQAZUASCMPQQHP-PZORYLMUSA-N
MW345.32 g/mol
LogP2.23
Rot. Bonds8

About methyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate

methyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (PubChem CID 134872341) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is methyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.

Molecular Properties

Compound Namemethyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
PubChem CID134872341
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Namemethyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
SMILESC=C[C@H](COCc1ccccc1)C(NC(=O)C(F)(F)F)C(=O)OC
InChIInChI=1S/C16H18F3NO4/c1-3-12(10-24-9-11-7-5-4-6-8-11)13(14(21)23-2)20-15(22)16(17,18)19/h3-8,12-13H,1,9-10H2,2H3,(H,20,22)/t12-,13?/m1/s1
InChIKeyPQAZUASCMPQQHP-PZORYLMUSA-N
XLogP2.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The IUPAC name of methyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate (CID 134872341) is methyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate.
What is the SMILES notation for methyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The canonical SMILES for methyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is C=C[C@H](COCc1ccccc1)C(NC(=O)C(F)(F)F)C(=O)OC.
What is the InChIKey of methyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
The InChIKey is PQAZUASCMPQQHP-PZORYLMUSA-N. The full InChI is InChI=1S/C16H18F3NO4/c1-3-12(10-24-9-11-7-5-4-6-8-11)13(14(21)23-2)20-15(22)16(17,18)19/h3-8,12-13H,1,9-10H2,2H3,(H,20,22)/t12-,13?/m1/s1.
What are the key properties of methyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate?
methyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate has a molecular weight of 345.32 g/mol, XLogP of 2.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-(phenylmethoxymethyl)-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate is sourced from PubChem (CID 134872341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).