2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

C21H34F3N3O5 — CID 175451620

IUPAC2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)[C@H]1CCN(CC#CC(C)(C)N(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H33N3O3.C2HF3O2/c1-14(2)16(18(24)25)21(7)17(23)15-9-12-22(13-15)11-8-10-19(3,4)20(5)6;3-2(4,5)1(6)7/h14-16H,9,11-13H2,1-7H3,(H,24,25);(H,6,7)/t15-,16?;/m0./s1
InChIKeyGYZDCDTXXVWPCP-VPVGQWTESA-N
MW465.51 g/mol
LogP1.85
Rot. Bonds6

About 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid

2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 175451620) has the molecular formula C21H34F3N3O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
PubChem CID175451620
Molecular FormulaC21H34F3N3O5
Molecular Weight465.51 g/mol
Exact Mass465.25
IUPAC Name2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)C(C(=O)O)N(C)C(=O)[C@H]1CCN(CC#CC(C)(C)N(C)C)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H33N3O3.C2HF3O2/c1-14(2)16(18(24)25)21(7)17(23)15-9-12-22(13-15)11-8-10-19(3,4)20(5)6;3-2(4,5)1(6)7/h14-16H,9,11-13H2,1-7H3,(H,24,25);(H,6,7)/t15-,16?;/m0./s1
InChIKeyGYZDCDTXXVWPCP-VPVGQWTESA-N
XLogP1.85
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
CID 175451619
2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 175400954
(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid
CID 167483949
3-methyl-2-[methyl-(1-methylpiperidine-3-carbonyl)amino]butanoic acid
CID 110837306
(2R)-2-[(2-aminoacetyl)-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 87582497
(2S)-2-[[1-[(2R)-aziridine-2-carbonyl]piperidine-4-carbonyl]-methylamino]-3-methylbutanoic acid
CID 170062815
tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
CID 156678981
N-(difluoromethyl)-N,1-dimethylpyrrolidine-3-carboxamide
CID 171516608
1-(2,2-difluoropropyl)piperidine-4-carboxylic acid
CID 83855153
ethyl 1-(4,4-dimethylpent-2-ynyl)piperidine-3-carboxylate
CID 114190411
(2R)-3-methyl-2-[methyl-[(3S)-pyrrolidine-3-carbonyl]amino]butanoic acid
CID 164886400
3-methyl-2-[methyl-(1-prop-2-enoylazetidine-3-carbonyl)amino]butanoic acid
CID 154959793

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid (CID 175451620) is 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is CC(C)C(C(=O)O)N(C)C(=O)[C@H]1CCN(CC#CC(C)(C)N(C)C)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GYZDCDTXXVWPCP-VPVGQWTESA-N. The full InChI is InChI=1S/C19H33N3O3.C2HF3O2/c1-14(2)16(18(24)25)21(7)17(23)15-9-12-22(13-15)11-8-10-19(3,4)20(5)6;3-2(4,5)1(6)7/h14-16H,9,11-13H2,1-7H3,(H,24,25);(H,6,7)/t15-,16?;/m0./s1.
What are the key properties of 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid?
2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 465.51 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175451620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).