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

C16H24ClF3N2O5 — CID 11235416

IUPAC(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23ClN2O3.C2HF3O2/c1-8(2)6-11(16-9(3)18)13-10(4-5-15)7-12(17-13)14(19)20;3-2(4,5)1(6)7/h4-5,8,10-13,17H,6-7H2,1-3H3,(H,16,18)(H,19,20);(H,6,7)/b5-4-;/t10-,11+,12-,13-;/m1./s1
InChIKeyDVYCSLFCAMKBFP-PGKJXQIASA-N
MW416.82 g/mol
LogP2.35
Rot. Bonds6

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

(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 11235416) has the molecular formula C16H24ClF3N2O5 and a molecular weight of 416.82 g/mol. Its IUPAC name is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID11235416
Molecular FormulaC16H24ClF3N2O5
Molecular Weight416.82 g/mol
Exact Mass416.13
IUPAC Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23ClN2O3.C2HF3O2/c1-8(2)6-11(16-9(3)18)13-10(4-5-15)7-12(17-13)14(19)20;3-2(4,5)1(6)7/h4-5,8,10-13,17H,6-7H2,1-3H3,(H,16,18)(H,19,20);(H,6,7)/b5-4-;/t10-,11+,12-,13-;/m1./s1
InChIKeyDVYCSLFCAMKBFP-PGKJXQIASA-N
XLogP2.35
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 52.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 11235416) is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]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)-2-chloroethenyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is CC(=O)N[C@@H](CC(C)C)[C@@H]1N[C@@H](C(=O)O)C[C@H]1/C=C\Cl.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DVYCSLFCAMKBFP-PGKJXQIASA-N. The full InChI is InChI=1S/C14H23ClN2O3.C2HF3O2/c1-8(2)6-11(16-9(3)18)13-10(4-5-15)7-12(17-13)14(19)20;3-2(4,5)1(6)7/h4-5,8,10-13,17H,6-7H2,1-3H3,(H,16,18)(H,19,20);(H,6,7)/b5-4-;/t10-,11+,12-,13-;/m1./s1.
What are the key properties of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-[(Z)-2-chloroethenyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 416.82 g/mol, XLogP of 2.35, 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)-2-chloroethenyl]pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11235416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).