tert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate

C22H29F2N3O4 — CID 66972830

IUPACtert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21
InChIInChI=1S/C22H29F2N3O4/c1-21(2,3)31-20(29)27-11-14-10-22(23,24)13-26(14)12-17(27)19(28)25-16-8-9-30-18-7-5-4-6-15(16)18/h4-7,14,16-17H,8-13H2,1-3H3,(H,25,28)/t14-,16-,17+/m1/s1
InChIKeyYXYKJLLZFGFVCS-OIISXLGYSA-N
MW437.49 g/mol
LogP2.96
Rot. Bonds2

About tert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate

tert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (PubChem CID 66972830) has the molecular formula C22H29F2N3O4 and a molecular weight of 437.49 g/mol. Its IUPAC name is tert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
PubChem CID66972830
Molecular FormulaC22H29F2N3O4
Molecular Weight437.49 g/mol
Exact Mass437.21
IUPAC Nametert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21
InChIInChI=1S/C22H29F2N3O4/c1-21(2,3)31-20(29)27-11-14-10-22(23,24)13-26(14)12-17(27)19(28)25-16-8-9-30-18-7-5-4-6-15(16)18/h4-7,14,16-17H,8-13H2,1-3H3,(H,25,28)/t14-,16-,17+/m1/s1
InChIKeyYXYKJLLZFGFVCS-OIISXLGYSA-N
XLogP2.96
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.49
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

tert-butyl N-[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-oxo-1-phenylethyl]carbamate
CID 131740019
(8aR)-2-[(2S)-2-(4,4-difluorocyclohexyl)-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
CID 87207548
[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(oxan-4-yl)-2-oxoethyl]amino]-2,4,4-trimethyl-1-oxopentan-3-yl]carbamic acid
CID 66973010
tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-7-methyl-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 86650954
tert-butyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]piperidine-1-carboxylate
CID 9193212
(8aR)-2-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-7-hydroxy-7-(trifluoromethyl)-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-3-carboxamide;dihydrochloride
CID 66927485
tert-butyl (2S,3R,4R)-3-[[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethylpiperidine-1-carboxylate
CID 124881497
tert-butyl (2R,3R,4R)-3-[[(2S)-1-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-1-oxopropan-2-yl]amino]-2,4-dimethylpiperidine-1-carboxylate
CID 124881493
tert-butyl N-[(2S)-1-[[(1S)-2-[(3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-ethylcarbamate
CID 86650965
[(1S)-2-[(3S,8aS)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-cyclohexyl-2-oxoethyl]-tert-butylcarbamic acid
CID 66973247
1-tert-butyl-N-(3,4-dihydro-2H-chromen-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 108757191
[(2S)-1-[[(1S)-2-[(3S,7R,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7-hydroxy-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]amino]-1-oxopropan-2-yl]-(2,2-dimethylpropyl)carbamic acid
CID 66973158

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate (CID 66972830) is tert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21.
What is the InChIKey of tert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
The InChIKey is YXYKJLLZFGFVCS-OIISXLGYSA-N. The full InChI is InChI=1S/C22H29F2N3O4/c1-21(2,3)31-20(29)27-11-14-10-22(23,24)13-26(14)12-17(27)19(28)25-16-8-9-30-18-7-5-4-6-15(16)18/h4-7,14,16-17H,8-13H2,1-3H3,(H,25,28)/t14-,16-,17+/m1/s1.
What are the key properties of tert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate?
tert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate has a molecular weight of 437.49 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,8aR)-3-[[(4R)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]-7,7-difluoro-1,3,4,6,8,8a-hexahydropyrrolo[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 66972830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).