tert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid

C16H22F3N3O2 — CID 155168165

IUPACtert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid
SMILESCc1ncc(N2CCC(N(C(=O)O)C(C)(C)C)C2)cc1C(F)(F)F
InChIInChI=1S/C16H22F3N3O2/c1-10-13(16(17,18)19)7-12(8-20-10)21-6-5-11(9-21)22(14(23)24)15(2,3)4/h7-8,11H,5-6,9H2,1-4H3,(H,23,24)
InChIKeyDXJPPKOIMCOCQU-UHFFFAOYSA-N
MW345.37 g/mol
LogP3.77
Rot. Bonds2

About tert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid

tert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid (PubChem CID 155168165) has the molecular formula C16H22F3N3O2 and a molecular weight of 345.37 g/mol. Its IUPAC name is tert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid
PubChem CID155168165
Molecular FormulaC16H22F3N3O2
Molecular Weight345.37 g/mol
Exact Mass345.17
IUPAC Nametert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid
SMILESCc1ncc(N2CCC(N(C(=O)O)C(C)(C)C)C2)cc1C(F)(F)F
InChIInChI=1S/C16H22F3N3O2/c1-10-13(16(17,18)19)7-12(8-20-10)21-6-5-11(9-21)22(14(23)24)15(2,3)4/h7-8,11H,5-6,9H2,1-4H3,(H,23,24)
InChIKeyDXJPPKOIMCOCQU-UHFFFAOYSA-N
XLogP3.77
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid (CID 155168165) is tert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid is Cc1ncc(N2CCC(N(C(=O)O)C(C)(C)C)C2)cc1C(F)(F)F.
What is the InChIKey of tert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid?
The InChIKey is DXJPPKOIMCOCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O2/c1-10-13(16(17,18)19)7-12(8-20-10)21-6-5-11(9-21)22(14(23)24)15(2,3)4/h7-8,11H,5-6,9H2,1-4H3,(H,23,24).
What are the key properties of tert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid?
tert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid has a molecular weight of 345.37 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[6-methyl-5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]carbamic acid is sourced from PubChem (CID 155168165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).