prop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate

C15H21F3N2O3 — CID 142760947

IUPACprop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate
SMILESC#CCOC(=O)N(C1CCN(C(=O)C(F)(F)F)CC1)C(C)(C)C
InChIInChI=1S/C15H21F3N2O3/c1-5-10-23-13(22)20(14(2,3)4)11-6-8-19(9-7-11)12(21)15(16,17)18/h1,11H,6-10H2,2-4H3
InChIKeyUDNHGFFLLAJNJY-UHFFFAOYSA-N
MW334.34 g/mol
LogP2.41
Rot. Bonds2

About prop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate

prop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate (PubChem CID 142760947) has the molecular formula C15H21F3N2O3 and a molecular weight of 334.34 g/mol. Its IUPAC name is prop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nameprop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate
PubChem CID142760947
Molecular FormulaC15H21F3N2O3
Molecular Weight334.34 g/mol
Exact Mass334.15
IUPAC Nameprop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate
SMILESC#CCOC(=O)N(C1CCN(C(=O)C(F)(F)F)CC1)C(C)(C)C
InChIInChI=1S/C15H21F3N2O3/c1-5-10-23-13(22)20(14(2,3)4)11-6-8-19(9-7-11)12(21)15(16,17)18/h1,11H,6-10H2,2-4H3
InChIKeyUDNHGFFLLAJNJY-UHFFFAOYSA-N
XLogP2.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl (2-propyn-1-yl)(1-(trifluoroacetyl)piperidin-4-yl)carbamate
CID 57815383
Tert-butyl 4-[methyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 87386539
Butyl 4-(dimethylamino)-3,3-difluoropiperidine-1-carboxylate
CID 175809109
3-[1-(2,2-Difluoroacetyl)piperidin-4-yl]-4,4-dimethyl-1,3-oxazolidin-2-one
CID 3669232
3-[1-(2,2-Difluoroacetyl)piperidin-4-yl]-5,5-dimethyl-1,3-oxazinan-2-one
CID 3827392
2,2,2-Trifluoroethyl 4-(diethylamino)piperidine-1-carboxylate
CID 61067497
2,2,2-trifluoroethyl N-methyl-N-(1-propylpiperidin-4-yl)carbamate
CID 62959784
2,2,2-trifluoroethyl N-methyl-N-(1-propan-2-ylpiperidin-4-yl)carbamate
CID 65168770
2,2,2-trifluoroethyl N-(1-ethylpiperidin-4-yl)-N-methylcarbamate
CID 65173697
2,2,2-trifluoroethyl N-methyl-N-(1-methylpiperidin-4-yl)carbamate
CID 65173984
2,2,2-Trifluoroethyl 4-(dimethylamino)piperidine-1-carboxylate
CID 65174045

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
The IUPAC name of prop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate (CID 142760947) is prop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate.
What is the SMILES notation for prop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
The canonical SMILES for prop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate is C#CCOC(=O)N(C1CCN(C(=O)C(F)(F)F)CC1)C(C)(C)C.
What is the InChIKey of prop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
The InChIKey is UDNHGFFLLAJNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O3/c1-5-10-23-13(22)20(14(2,3)4)11-6-8-19(9-7-11)12(21)15(16,17)18/h1,11H,6-10H2,2-4H3.
What are the key properties of prop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate?
prop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate has a molecular weight of 334.34 g/mol, XLogP of 2.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl N-tert-butyl-N-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 142760947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).