tert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate

C14H16ClF3N2O2 — CID 129078757

IUPACtert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2nc(Cl)cc(C(F)(F)F)c21
InChIInChI=1S/C14H16ClF3N2O2/c1-13(2,3)22-12(21)20-9-5-4-8-11(9)7(14(16,17)18)6-10(15)19-8/h6,9H,4-5H2,1-3H3,(H,20,21)
InChIKeyXYCIUJOLKKGFDW-UHFFFAOYSA-N
MW336.74 g/mol
LogP4.27
Rot. Bonds1

About tert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate

tert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate (PubChem CID 129078757) has the molecular formula C14H16ClF3N2O2 and a molecular weight of 336.74 g/mol. Its IUPAC name is tert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate
PubChem CID129078757
Molecular FormulaC14H16ClF3N2O2
Molecular Weight336.74 g/mol
Exact Mass336.09
IUPAC Nametert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2nc(Cl)cc(C(F)(F)F)c21
InChIInChI=1S/C14H16ClF3N2O2/c1-13(2,3)22-12(21)20-9-5-4-8-11(9)7(14(16,17)18)6-10(15)19-8/h6,9H,4-5H2,1-3H3,(H,20,21)
InChIKeyXYCIUJOLKKGFDW-UHFFFAOYSA-N
XLogP4.27
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.74
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5R,6S)-2-chloro-6-hydroxy-5,6,7,8-tetrahydroquinolin-5-yl]carbamate
CID 177204659
tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
CID 178034453
tert-butyl N-[3-chloro-5-[(2-fluoro-2-methylpropyl)sulfamoyl]-7,8,9,10-tetrahydrobenzo[h]isoquinolin-10-yl]carbamate
CID 167353380
tert-butyl N-[(1R)-7-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 125470418
tert-butyl N-[(3S)-1-(6-amino-4-chloro-2-pyridinyl)-2-oxopyrrolidin-3-yl]carbamate
CID 158748267
tert-butyl N-[1-(2-amino-6-chloropyrimidin-4-yl)piperidin-4-yl]carbamate
CID 51119765
(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-4-carboxylic acid
CID 125041541
tert-butyl N-[3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]cyclobutyl]carbamate
CID 165144141
tert-butyl N-[1-(4-chloro-6-methoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 86709788
tert-butyl N-[(1S)-2-(difluoromethylidene)cyclopentyl]carbamate
CID 129026517
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate (CID 129078757) is tert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2nc(Cl)cc(C(F)(F)F)c21.
What is the InChIKey of tert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate?
The InChIKey is XYCIUJOLKKGFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3N2O2/c1-13(2,3)22-12(21)20-9-5-4-8-11(9)7(14(16,17)18)6-10(15)19-8/h6,9H,4-5H2,1-3H3,(H,20,21).
What are the key properties of tert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate?
tert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate has a molecular weight of 336.74 g/mol, XLogP of 4.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-chloro-4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-5-yl]carbamate is sourced from PubChem (CID 129078757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).