tert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate

C25H34F5N3O2 — CID 155765862

IUPACtert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C[C@@H]3CC(F)(F)CN3C[C@@H]2Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H34F5N3O2/c1-23(2,3)35-22(34)31-10-8-19(9-11-31)33-15-21-13-24(26,27)16-32(21)14-20(33)12-17-4-6-18(7-5-17)25(28,29)30/h4-7,19-21H,8-16H2,1-3H3/t20-,21-/m0/s1
InChIKeyVEGFQCOKEYQSBY-SFTDATJTSA-N
MW503.56 g/mol
LogP5.04
Rot. Bonds3

About tert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate (PubChem CID 155765862) has the molecular formula C25H34F5N3O2 and a molecular weight of 503.56 g/mol. Its IUPAC name is tert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
PubChem CID155765862
Molecular FormulaC25H34F5N3O2
Molecular Weight503.56 g/mol
Exact Mass503.26
IUPAC Nametert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C[C@@H]3CC(F)(F)CN3C[C@@H]2Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C25H34F5N3O2/c1-23(2,3)35-22(34)31-10-8-19(9-11-31)33-15-21-13-24(26,27)16-32(21)14-20(33)12-17-4-6-18(7-5-17)25(28,29)30/h4-7,19-21H,8-16H2,1-3H3/t20-,21-/m0/s1
InChIKeyVEGFQCOKEYQSBY-SFTDATJTSA-N
XLogP5.04
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.56
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

ditert-butyl (3R)-3-[4-(trifluoromethyl)phenyl]-1,4,9-triazaspiro[5.5]undecane-1,9-dicarboxylate
CID 124249519
Tert-butyl 4-[[4-(difluoromethyl)phenyl]-phenylmethyl]piperazine-1-carboxylate
CID 176437874
methyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72887112
ethyl (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxylate
CID 72934917
Tert-butyl (3S)-3-methyl-4-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 10937593
Tert-butyl 4-[2-(4-fluorophenyl)-4-methylpiperazin-1-yl]piperidine-1-carboxylate
CID 18792814
tert-butyl N-(1-benzylpiperidin-4-yl)-N-[2-(4-trifluoromethylphenyl)ethyl]carbamate
CID 23081284
Tert-butyl 3-amino-4-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 45074251
Tert-butyl 8a-[(2,4-difluorophenyl)methyl]-2-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazine-7-carboxylate
CID 53734277
Tert-butyl 2-benzyl-4-[2-phenylethyl-(2,2,2-trifluoroacetyl)amino]piperidine-1-carboxylate
CID 54097267
(+/-)-N-(t-butoxycarbonyl)-2-[[4-[(4-fluorophenyl)methyl]-1-piperidinyl]methyl]-piperidine
CID 54284239
(2R*,4S*)-2-Benzyl-1-t-butyloxycarbonyl-N-(2-phenylethyl)-N-trifluoroacetyl-4-piperidinamine
CID 57018205

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate (CID 155765862) is tert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C[C@@H]3CC(F)(F)CN3C[C@@H]2Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate?
The InChIKey is VEGFQCOKEYQSBY-SFTDATJTSA-N. The full InChI is InChI=1S/C25H34F5N3O2/c1-23(2,3)35-22(34)31-10-8-19(9-11-31)33-15-21-13-24(26,27)16-32(21)14-20(33)12-17-4-6-18(7-5-17)25(28,29)30/h4-7,19-21H,8-16H2,1-3H3/t20-,21-/m0/s1.
What are the key properties of tert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate has a molecular weight of 503.56 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3S,8aS)-7,7-difluoro-3-[[4-(trifluoromethyl)phenyl]methyl]-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 155765862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).