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

C18H29F3N2O5 — CID 11281310

IUPAC(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)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]1C=C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N2O3.C2HF3O2/c1-9(2)6-12-8-14(16(20)21)18-15(12)13(7-10(3)4)17-11(5)19;3-2(4,5)1(6)7/h6,10,12-15,18H,7-8H2,1-5H3,(H,17,19)(H,20,21);(H,6,7)/t12-,13+,14-,15-;/m1./s1
InChIKeyDXBYAOWQGOPKAW-XKKAXVAMSA-N
MW410.43 g/mol
LogP2.57
Rot. Bonds6

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

(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 11281310) has the molecular formula C18H29F3N2O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-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-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID11281310
Molecular FormulaC18H29F3N2O5
Molecular Weight410.43 g/mol
Exact Mass410.20
IUPAC Name(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)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]1C=C(C)C.O=C(O)C(F)(F)F
InChIInChI=1S/C16H28N2O3.C2HF3O2/c1-9(2)6-12-8-14(16(20)21)18-15(12)13(7-10(3)4)17-11(5)19;3-2(4,5)1(6)7/h6,10,12-15,18H,7-8H2,1-5H3,(H,17,19)(H,20,21);(H,6,7)/t12-,13+,14-,15-;/m1./s1
InChIKeyDXBYAOWQGOPKAW-XKKAXVAMSA-N
XLogP2.57
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.57
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-(2-methylprop-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-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid (CID 11281310) is (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-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-(2-methylprop-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-(2-methylprop-1-enyl)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]1C=C(C)C.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DXBYAOWQGOPKAW-XKKAXVAMSA-N. The full InChI is InChI=1S/C16H28N2O3.C2HF3O2/c1-9(2)6-12-8-14(16(20)21)18-15(12)13(7-10(3)4)17-11(5)19;3-2(4,5)1(6)7/h6,10,12-15,18H,7-8H2,1-5H3,(H,17,19)(H,20,21);(H,6,7)/t12-,13+,14-,15-;/m1./s1.
What are the key properties of (2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid?
(2R,4S,5R)-5-[(1S)-1-acetamido-3-methylbutyl]-4-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 410.43 g/mol, XLogP of 2.57, 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-(2-methylprop-1-enyl)pyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11281310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).