(2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate

C21H32F3N3O4 — CID 175451619

IUPAC(2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(=O)C(F)(F)F)N(C)C(=O)[C@H]1CCN(CC#CC(C)(C)N(C)C)C1
InChIInChI=1S/C21H32F3N3O4/c1-14(2)16(18(29)31-19(30)21(22,23)24)26(7)17(28)15-9-12-27(13-15)11-8-10-20(3,4)25(5)6/h14-16H,9,11-13H2,1-7H3/t15-,16-/m0/s1
InChIKeyKPNBQTQYGJTTFW-HOTGVXAUSA-N
MW447.50 g/mol
LogP1.77
Rot. Bonds6

About (2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate

(2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate (PubChem CID 175451619) has the molecular formula C21H32F3N3O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
PubChem CID175451619
Molecular FormulaC21H32F3N3O4
Molecular Weight447.50 g/mol
Exact Mass447.23
IUPAC Name(2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(=O)C(F)(F)F)N(C)C(=O)[C@H]1CCN(CC#CC(C)(C)N(C)C)C1
InChIInChI=1S/C21H32F3N3O4/c1-14(2)16(18(29)31-19(30)21(22,23)24)26(7)17(28)15-9-12-27(13-15)11-8-10-20(3,4)25(5)6/h14-16H,9,11-13H2,1-7H3/t15-,16-/m0/s1
InChIKeyKPNBQTQYGJTTFW-HOTGVXAUSA-N
XLogP1.77
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate (CID 175451619) is (2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate is CC(C)[C@@H](C(=O)OC(=O)C(F)(F)F)N(C)C(=O)[C@H]1CCN(CC#CC(C)(C)N(C)C)C1.
What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate?
The InChIKey is KPNBQTQYGJTTFW-HOTGVXAUSA-N. The full InChI is InChI=1S/C21H32F3N3O4/c1-14(2)16(18(29)31-19(30)21(22,23)24)26(7)17(28)15-9-12-27(13-15)11-8-10-20(3,4)25(5)6/h14-16H,9,11-13H2,1-7H3/t15-,16-/m0/s1.
What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate?
(2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate has a molecular weight of 447.50 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 175451619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).