tert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

C20H27F3N2O3 — CID 155765904

IUPACtert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](O)CN2C[C@@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H27F3N2O3/c1-19(2,3)28-18(27)25-11-15-9-17(26)12-24(15)10-16(25)8-13-4-6-14(7-5-13)20(21,22)23/h4-7,15-17,26H,8-12H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyDNZZVXBPTQILBA-YESZJQIVSA-N
MW400.44 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 155765904) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is tert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID155765904
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Nametert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](O)CN2C[C@@H]1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H27F3N2O3/c1-19(2,3)28-18(27)25-11-15-9-17(26)12-24(15)10-16(25)8-13-4-6-14(7-5-13)20(21,22)23/h4-7,15-17,26H,8-12H2,1-3H3/t15-,16-,17+/m0/s1
InChIKeyDNZZVXBPTQILBA-YESZJQIVSA-N
XLogP3.30
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

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Tert-butyl 4-[1-[(4-fluorophenyl)methyl]-4-hydroxypyrrolidin-3-yl]piperazine-1-carboxylate
CID 67537478
2-[(2-Fluorophenyl)methyl]-5-hydroxy-2,6-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 69142802
(4S)-4-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
CID 90886878
tert-butyl (2S,4S)-4-hydroxy-2-[hydroxy-[2-[4-(trifluoromethyl)phenyl]ethylamino]methyl]pyrrolidine-1-carboxylate
CID 146233672
Tert-butyl 4-[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 155577157
(3S,7R,8aS)-3-[[4-(trifluoromethyl)phenyl]methyl]-1,2,3,4,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-7-ol
CID 155765850
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
(2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 156114405
(2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylic acid
CID 156114705
tert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]propyl]piperazine-1-carboxylate
CID 156627926
tert-butyl (2S,5S)-5-(hydroxymethyl)-2-methyl-4-[1-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 156628017

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate (CID 155765904) is tert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@@H](O)CN2C[C@@H]1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is DNZZVXBPTQILBA-YESZJQIVSA-N. The full InChI is InChI=1S/C20H27F3N2O3/c1-19(2,3)28-18(27)25-11-15-9-17(26)12-24(15)10-16(25)8-13-4-6-14(7-5-13)20(21,22)23/h4-7,15-17,26H,8-12H2,1-3H3/t15-,16-,17+/m0/s1.
What are the key properties of tert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 400.44 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,7R,8aS)-7-hydroxy-3-[[4-(trifluoromethyl)phenyl]methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 155765904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).