tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

C17H21F3N4O4 — CID 71725570

IUPACtert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C17H21F3N4O4/c1-16(2,3)28-15(27)24-9-5-6-10(24)13(25)22-11-7-4-8-12(21-11)23-14(26)17(18,19)20/h4,7-8,10H,5-6,9H2,1-3H3,(H2,21,22,23,25,26)/t10-/m0/s1
InChIKeySIIRMUISWMTFSL-JTQLQIEISA-N
MW402.37 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 71725570) has the molecular formula C17H21F3N4O4 and a molecular weight of 402.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID71725570
Molecular FormulaC17H21F3N4O4
Molecular Weight402.37 g/mol
Exact Mass402.15
IUPAC Nametert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(NC(=O)C(F)(F)F)n1
InChIInChI=1S/C17H21F3N4O4/c1-16(2,3)28-15(27)24-9-5-6-10(24)13(25)22-11-7-4-8-12(21-11)23-14(26)17(18,19)20/h4,7-8,10H,5-6,9H2,1-3H3,(H2,21,22,23,25,26)/t10-/m0/s1
InChIKeySIIRMUISWMTFSL-JTQLQIEISA-N
XLogP2.92
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.37
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate (CID 71725570) is tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)Nc1cccc(NC(=O)C(F)(F)F)n1.
What is the InChIKey of tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SIIRMUISWMTFSL-JTQLQIEISA-N. The full InChI is InChI=1S/C17H21F3N4O4/c1-16(2,3)28-15(27)24-9-5-6-10(24)13(25)22-11-7-4-8-12(21-11)23-14(26)17(18,19)20/h4,7-8,10H,5-6,9H2,1-3H3,(H2,21,22,23,25,26)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 402.37 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[6-[(2,2,2-trifluoroacetyl)amino]-2-pyridinyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71725570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).