tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate

C19H33F3N4O3 — CID 21060516

IUPACtert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate
SMILESC[C@@H](C(=O)N1CCN(C2CCN(C)CC2)CC1)N(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H33F3N4O3/c1-14(26(19(20,21)22)17(28)29-18(2,3)4)16(27)25-12-10-24(11-13-25)15-6-8-23(5)9-7-15/h14-15H,6-13H2,1-5H3/t14-/m0/s1
InChIKeySXIUQIBOQUEXSX-AWEZNQCLSA-N
MW422.49 g/mol
LogP2.37
Rot. Bonds3

About tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate

tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate (PubChem CID 21060516) has the molecular formula C19H33F3N4O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate
PubChem CID21060516
Molecular FormulaC19H33F3N4O3
Molecular Weight422.49 g/mol
Exact Mass422.25
IUPAC Nametert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate
SMILESC[C@@H](C(=O)N1CCN(C2CCN(C)CC2)CC1)N(C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C19H33F3N4O3/c1-14(26(19(20,21)22)17(28)29-18(2,3)4)16(27)25-12-10-24(11-13-25)15-6-8-23(5)9-7-15/h14-15H,6-13H2,1-5H3/t14-/m0/s1
InChIKeySXIUQIBOQUEXSX-AWEZNQCLSA-N
XLogP2.37
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 4-[1-[(1-tert-butylpiperidin-4-yl)amino]-2-methyl-1-oxopropan-2-yl]piperazine-1-carboxylate
CID 75423530
Tert-butyl 2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
CID 56990549
Tert-butyl 2-butyl-5-oxo-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylate
CID 57161909
Tert-butyl 4-[3-(morpholin-4-ylcarbonyl)-4-(trifluoroacetyl)piperazin-1-yl]piperidine-1-carboxylate
CID 57955733
1,1-Dimethylethyl 4-[4-(2-fluoroethyl)-1-piperazinyl]-1-piperidinecarboxylate
CID 59452688
1-tert-Butoxycarbonyl-2(S)-n-butyl-4-(2,2,2-trifluoroethyl)piperazin-5-one
CID 67597500
tert-butyl (2S)-2-butyl-5-oxo-4-(3,3,3-trifluoropropyl)piperazine-1-carboxylate
CID 67597530
Tert-butyl 4-[4-(2,2-difluoroethyl)piperazin-1-yl]piperidine-1-carboxylate
CID 87686891
Tert-butyl 4-[3-(ethylcarbamoyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]piperidine-1-carboxylate
CID 140053318
Tert-butyl 4-[3-(diethylcarbamoyl)-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]piperidine-1-carboxylate
CID 140053353
Tert-butyl 4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]piperazine-1-carboxylate
CID 140153990
Tert-butyl 4-[1-(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylpiperidin-4-yl]piperazine-1-carboxylate
CID 140154034

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate (CID 21060516) is tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate is C[C@@H](C(=O)N1CCN(C2CCN(C)CC2)CC1)N(C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate?
The InChIKey is SXIUQIBOQUEXSX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H33F3N4O3/c1-14(26(19(20,21)22)17(28)29-18(2,3)4)16(27)25-12-10-24(11-13-25)15-6-8-23(5)9-7-15/h14-15H,6-13H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate?
tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate has a molecular weight of 422.49 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(trifluoromethyl)carbamate is sourced from PubChem (CID 21060516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).