tert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate

C17H22F3N3O4 — CID 122533904

IUPACtert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccnc(C(=O)N2CCC(O)(C(F)(F)F)C2)c1
InChIInChI=1S/C17H22F3N3O4/c1-15(2,3)27-14(25)22-9-11-4-6-21-12(8-11)13(24)23-7-5-16(26,10-23)17(18,19)20/h4,6,8,26H,5,7,9-10H2,1-3H3,(H,22,25)
InChIKeyYMJJRQLQYNKSOG-UHFFFAOYSA-N
MW389.37 g/mol
LogP2.25
Rot. Bonds3

About tert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate

tert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate (PubChem CID 122533904) has the molecular formula C17H22F3N3O4 and a molecular weight of 389.37 g/mol. Its IUPAC name is tert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate
PubChem CID122533904
Molecular FormulaC17H22F3N3O4
Molecular Weight389.37 g/mol
Exact Mass389.16
IUPAC Nametert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccnc(C(=O)N2CCC(O)(C(F)(F)F)C2)c1
InChIInChI=1S/C17H22F3N3O4/c1-15(2,3)27-14(25)22-9-11-4-6-21-12(8-11)13(24)23-7-5-16(26,10-23)17(18,19)20/h4,6,8,26H,5,7,9-10H2,1-3H3,(H,22,25)
InChIKeyYMJJRQLQYNKSOG-UHFFFAOYSA-N
XLogP2.25
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.37
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate (CID 122533904) is tert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccnc(C(=O)N2CCC(O)(C(F)(F)F)C2)c1.
What is the InChIKey of tert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate?
The InChIKey is YMJJRQLQYNKSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O4/c1-15(2,3)27-14(25)22-9-11-4-6-21-12(8-11)13(24)23-7-5-16(26,10-23)17(18,19)20/h4,6,8,26H,5,7,9-10H2,1-3H3,(H,22,25).
What are the key properties of tert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate?
tert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate has a molecular weight of 389.37 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[3-hydroxy-3-(trifluoromethyl)pyrrolidine-1-carbonyl]-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 122533904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).