tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate

C16H29F3N2O3 — CID 126846194

IUPACtert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate
SMILESCCCN(CC(O)C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29F3N2O3/c1-5-8-21(11-13(22)16(17,18)19)12-6-9-20(10-7-12)14(23)24-15(2,3)4/h12-13,22H,5-11H2,1-4H3
InChIKeyINHZLVCHIIQOMK-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.02
Rot. Bonds5

About tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate

tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate (PubChem CID 126846194) has the molecular formula C16H29F3N2O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate
PubChem CID126846194
Molecular FormulaC16H29F3N2O3
Molecular Weight354.41 g/mol
Exact Mass354.21
IUPAC Nametert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate
SMILESCCCN(CC(O)C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29F3N2O3/c1-5-8-21(11-13(22)16(17,18)19)12-6-9-20(10-7-12)14(23)24-15(2,3)4/h12-13,22H,5-11H2,1-4H3
InChIKeyINHZLVCHIIQOMK-UHFFFAOYSA-N
XLogP3.02
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate
CID 126846189
tert-butyl 4-[(dipropylamino)methyl]piperidine-1-carboxylate
CID 123464711
tert-butyl 4-(2-ethoxy-1-iodo-2-oxoethyl)piperidine-1-carboxylate
CID 45357856
tert-butyl 4-[(1R)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731662
tert-butyl 4-[(1S)-1-amino-2,2,2-trifluoroethyl]piperidine-1-carboxylate
CID 95731661
tert-butyl (3S)-3-[propyl-[[2-(trifluoromethyl)phenyl]methyl]amino]pyrrolidine-1-carboxylate
CID 69146048
tert-butyl 4-[2-aminopropanoyl(ethyl)amino]piperidine-1-carboxylate
CID 77143621
tert-butyl 4-propan-2-ylpiperidine-1-carboxylate
CID 22899309
tert-butyl 4-(2-hydroxypentyl)piperidine-1-carboxylate
CID 18423469
tert-butyl 4-[(1S)-1-iodoethyl]piperidine-1-carboxylate
CID 97175280
tert-butyl 4-[ethyl(2-hydroxyethyl)carbamoyl]piperidine-1-carboxylate
CID 78855436
tert-butyl 4-[(1R,2S)-2-amino-1-hydroxybutyl]piperidine-1-carboxylate
CID 86336778

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate (CID 126846194) is tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate is CCCN(CC(O)C(F)(F)F)C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate?
The InChIKey is INHZLVCHIIQOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29F3N2O3/c1-5-8-21(11-13(22)16(17,18)19)12-6-9-20(10-7-12)14(23)24-15(2,3)4/h12-13,22H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 126846194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).