tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid

C36H55BF6N4O8 — CID 142617960

IUPACtert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESCC.CC(C)(C)OC(=O)NC1CCCN(c2ccc(OC(F)(F)F)cc2)C1.CC(C)(C)OC(=O)NC1CCCNC1.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O3.C10H20N2O2.C7H6BF3O3.C2H6/c1-16(2,3)25-15(23)21-12-5-4-10-22(11-12)13-6-8-14(9-7-13)24-17(18,19)20;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;1-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,23);8,11H,4-7H2,1-3H3,(H,12,13);1-4,12-13H;1-2H3
InChIKeyUMFRBRWGRCRWIQ-UHFFFAOYSA-N
MW796.66 g/mol
LogP6.63
Rot. Bonds6

About tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid

tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 142617960) has the molecular formula C36H55BF6N4O8 and a molecular weight of 796.66 g/mol. Its IUPAC name is tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Nametert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid
PubChem CID142617960
Molecular FormulaC36H55BF6N4O8
Molecular Weight796.66 g/mol
Exact Mass796.40
IUPAC Nametert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid
SMILESCC.CC(C)(C)OC(=O)NC1CCCN(c2ccc(OC(F)(F)F)cc2)C1.CC(C)(C)OC(=O)NC1CCCNC1.OB(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C17H23F3N2O3.C10H20N2O2.C7H6BF3O3.C2H6/c1-16(2,3)25-15(23)21-12-5-4-10-22(11-12)13-6-8-14(9-7-13)24-17(18,19)20;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;1-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,23);8,11H,4-7H2,1-3H3,(H,12,13);1-4,12-13H;1-2H3
InChIKeyUMFRBRWGRCRWIQ-UHFFFAOYSA-N
XLogP6.63
TPSA150.85 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.66
LogP ≤ 56.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878
tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
CID 124678829
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid
CID 154705936
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[(3S)-1-[4-amino-2-(trifluoromethyl)phenyl]piperidin-3-yl]carbamate
CID 91506279
N-[1-[3-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]piperidine-3-carboxamide
CID 119886059
tert-butyl N-[(3S)-1-[3-chloro-4-[2-chloro-4-(trifluoromethoxy)phenoxy]-2-pyridinyl]piperidin-3-yl]carbamate
CID 134813636
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325
tert-butyl N-[(3R)-piperidin-3-yl]carbamate;4-fluoro-3-methoxybenzoic acid
CID 159864662
1-[4-(trifluoromethoxy)phenyl]piperidin-3-ol
CID 71226421
tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid (CID 142617960) is tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid is CC.CC(C)(C)OC(=O)NC1CCCN(c2ccc(OC(F)(F)F)cc2)C1.CC(C)(C)OC(=O)NC1CCCNC1.OB(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is UMFRBRWGRCRWIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2O3.C10H20N2O2.C7H6BF3O3.C2H6/c1-16(2,3)25-15(23)21-12-5-4-10-22(11-12)13-6-8-14(9-7-13)24-17(18,19)20;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;9-7(10,11)14-6-3-1-5(2-4-6)8(12)13;1-2/h6-9,12H,4-5,10-11H2,1-3H3,(H,21,23);8,11H,4-7H2,1-3H3,(H,12,13);1-4,12-13H;1-2H3.
What are the key properties of tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid?
tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 796.66 g/mol, XLogP of 6.63, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-piperidin-3-ylcarbamate;tert-butyl N-[1-[4-(trifluoromethoxy)phenyl]piperidin-3-yl]carbamate;ethane;[4-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 142617960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).