methyl (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

C17H18F3NO4 — CID 101403634

IUPACmethyl (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESC=C[C@H](c1cccc(O)c1)[C@]1(C(=O)OC)CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C17H18F3NO4/c1-3-13(11-6-4-7-12(22)10-11)16(15(24)25-2)8-5-9-21(16)14(23)17(18,19)20/h3-4,6-7,10,13,22H,1,5,8-9H2,2H3/t13-,16+/m1/s1
InChIKeyOBVGTWITQNZHJD-CJNGLKHVSA-N
MW357.33 g/mol
LogP2.76
Rot. Bonds4

About methyl (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate

methyl (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (PubChem CID 101403634) has the molecular formula C17H18F3NO4 and a molecular weight of 357.33 g/mol. Its IUPAC name is methyl (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
PubChem CID101403634
Molecular FormulaC17H18F3NO4
Molecular Weight357.33 g/mol
Exact Mass357.12
IUPAC Namemethyl (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate
SMILESC=C[C@H](c1cccc(O)c1)[C@]1(C(=O)OC)CCCN1C(=O)C(F)(F)F
InChIInChI=1S/C17H18F3NO4/c1-3-13(11-6-4-7-12(22)10-11)16(15(24)25-2)8-5-9-21(16)14(23)17(18,19)20/h3-4,6-7,10,13,22H,1,5,8-9H2,2H3/t13-,16+/m1/s1
InChIKeyOBVGTWITQNZHJD-CJNGLKHVSA-N
XLogP2.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 52.76
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 (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate (CID 101403634) is methyl (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is C=C[C@H](c1cccc(O)c1)[C@]1(C(=O)OC)CCCN1C(=O)C(F)(F)F.
What is the InChIKey of methyl (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
The InChIKey is OBVGTWITQNZHJD-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H18F3NO4/c1-3-13(11-6-4-7-12(22)10-11)16(15(24)25-2)8-5-9-21(16)14(23)17(18,19)20/h3-4,6-7,10,13,22H,1,5,8-9H2,2H3/t13-,16+/m1/s1.
What are the key properties of methyl (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate?
methyl (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate has a molecular weight of 357.33 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(1R)-1-(3-hydroxyphenyl)prop-2-enyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 101403634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).