(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate

C21H26F3N3O5 — CID 139348620

IUPAC(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate
SMILESCc1cccc(NC(=O)C2CCCN2C(=O)C(N)CC(C)C)c1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C21H26F3N3O5/c1-11(2)10-13(25)18(29)27-9-5-8-15(27)17(28)26-14-7-4-6-12(3)16(14)19(30)32-20(31)21(22,23)24/h4,6-7,11,13,15H,5,8-10,25H2,1-3H3,(H,26,28)
InChIKeyRWZDXNQGWYWYGW-UHFFFAOYSA-N
MW457.45 g/mol
LogP2.54
Rot. Bonds6

About (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate

(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate (PubChem CID 139348620) has the molecular formula C21H26F3N3O5 and a molecular weight of 457.45 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate
PubChem CID139348620
Molecular FormulaC21H26F3N3O5
Molecular Weight457.45 g/mol
Exact Mass457.18
IUPAC Name(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate
SMILESCc1cccc(NC(=O)C2CCCN2C(=O)C(N)CC(C)C)c1C(=O)OC(=O)C(F)(F)F
InChIInChI=1S/C21H26F3N3O5/c1-11(2)10-13(25)18(29)27-9-5-8-15(27)17(28)26-14-7-4-6-12(3)16(14)19(30)32-20(31)21(22,23)24/h4,6-7,11,13,15H,5,8-10,25H2,1-3H3,(H,26,28)
InChIKeyRWZDXNQGWYWYGW-UHFFFAOYSA-N
XLogP2.54
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate
CID 139348958
N-(3-carbamoyl-2-methylphenyl)-1-(2-methylpropanoyl)pyrrolidine-2-carboxamide
CID 87025080
N-(2-methyl-6-propan-2-ylphenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343928
methyl 1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carboxylate;hydrochloride
CID 70062409
(2S)-1-[(2S)-2-amino-4-methylpentanoyl]-N-(2-amino-2-oxoethyl)pyrrolidine-2-carboxamide
CID 24838464
1-(2-methylbenzoyl)-N-(2-methylphenyl)pyrrolidine-2-carboxamide
CID 46744827
2-methylpropyl (2S)-2-[(2-fluorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 126009168
1-(2-aminopentanoyl)-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 119327963
tert-butyl 2-[(2,3-dimethylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3136691
2-N-tert-butyl-1-N-(2-methylphenyl)pyrrolidine-1,2-dicarboxamide
CID 3230177
2-[[1-[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 18300229
N-(2-chlorophenyl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110343933

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate (CID 139348620) is (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate is Cc1cccc(NC(=O)C2CCCN2C(=O)C(N)CC(C)C)c1C(=O)OC(=O)C(F)(F)F.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate?
The InChIKey is RWZDXNQGWYWYGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O5/c1-11(2)10-13(25)18(29)27-9-5-8-15(27)17(28)26-14-7-4-6-12(3)16(14)19(30)32-20(31)21(22,23)24/h4,6-7,11,13,15H,5,8-10,25H2,1-3H3,(H,26,28).
What are the key properties of (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate?
(2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate has a molecular weight of 457.45 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[[1-(2-amino-4-methylpentanoyl)pyrrolidine-2-carbonyl]amino]-6-methylbenzoate is sourced from PubChem (CID 139348620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).