tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate

C16H21F3N2O3 — CID 178036066

IUPACtert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccnc(OCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C16H21F3N2O3/c1-15(2,3)24-14(22)21-13(10-4-5-10)11-6-7-20-12(8-11)23-9-16(17,18)19/h6-8,10,13H,4-5,9H2,1-3H3,(H,21,22)
InChIKeyRPTWDKBCIBJOEC-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.00
Rot. Bonds5

About tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate

tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate (PubChem CID 178036066) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
PubChem CID178036066
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Nametert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1ccnc(OCC(F)(F)F)c1)C1CC1
InChIInChI=1S/C16H21F3N2O3/c1-15(2,3)24-14(22)21-13(10-4-5-10)11-6-7-20-12(8-11)23-9-16(17,18)19/h6-8,10,13H,4-5,9H2,1-3H3,(H,21,22)
InChIKeyRPTWDKBCIBJOEC-UHFFFAOYSA-N
XLogP4.00
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate (CID 178036066) is tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate is CC(C)(C)OC(=O)NC(c1ccnc(OCC(F)(F)F)c1)C1CC1.
What is the InChIKey of tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate?
The InChIKey is RPTWDKBCIBJOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-15(2,3)24-14(22)21-13(10-4-5-10)11-6-7-20-12(8-11)23-9-16(17,18)19/h6-8,10,13H,4-5,9H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate?
tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate has a molecular weight of 346.35 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyclopropyl-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]methyl]carbamate is sourced from PubChem (CID 178036066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).