(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

C17H27F3N2O5 — CID 11383896

IUPAC(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N2O3.C2HF3O2/c1-5-6-11-8-13(15(19)20)17-14(11)12(7-9(2)3)16-10(4)18;3-2(4,5)1(6)7/h5-6,9,11-14,17H,7-8H2,1-4H3,(H,16,18)(H,19,20);(H,6,7)/b6-5-;/t11-,12+,13-,14-;/m1./s1
InChIKeyRHUBOCDYHGASCZ-YPSFJONBSA-N
MW396.41 g/mol
LogP2.18
Rot. Bonds6

About (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid

(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 11383896) has the molecular formula C17H27F3N2O5 and a molecular weight of 396.41 g/mol. Its IUPAC name is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID11383896
Molecular FormulaC17H27F3N2O5
Molecular Weight396.41 g/mol
Exact Mass396.19
IUPAC Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESC/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N2O3.C2HF3O2/c1-5-6-11-8-13(15(19)20)17-14(11)12(7-9(2)3)16-10(4)18;3-2(4,5)1(6)7/h5-6,9,11-14,17H,7-8H2,1-4H3,(H,16,18)(H,19,20);(H,6,7)/b6-5-;/t11-,12+,13-,14-;/m1./s1
InChIKeyRHUBOCDYHGASCZ-YPSFJONBSA-N
XLogP2.18
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 52.18
H-Bond Donors ≤ 54
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 (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 11383896) is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is C/C=C\[C@@H]1C[C@H](C(=O)O)N[C@H]1[C@H](CC(C)C)NC(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is RHUBOCDYHGASCZ-YPSFJONBSA-N. The full InChI is InChI=1S/C15H26N2O3.C2HF3O2/c1-5-6-11-8-13(15(19)20)17-14(11)12(7-9(2)3)16-10(4)18;3-2(4,5)1(6)7/h5-6,9,11-14,17H,7-8H2,1-4H3,(H,16,18)(H,19,20);(H,6,7)/b6-5-;/t11-,12+,13-,14-;/m1./s1.
What are the key properties of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 396.41 g/mol, XLogP of 2.18, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-prop-1-enyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11383896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).