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

C30H36F2N4O5 — CID 131740019

IUPACtert-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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)c1ccccc1
InChIInChI=1S/C30H36F2N4O5/c1-29(2,3)41-28(39)34-25(19-9-5-4-6-10-19)27(38)36-16-20-15-30(31,32)18-35(20)17-23(36)26(37)33-22-13-14-40-24-12-8-7-11-21(22)24/h4-12,20,22-23,25H,13-18H2,1-3H3,(H,33,37)(H,34,39)/t20-,22-,23+,25+/m1/s1
InChIKeyCGZZKSQZOIUDEE-SRTADBNSSA-N
MW570.64 g/mol
LogP3.81
Rot. Bonds5

About 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

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 (PubChem CID 131740019) has the molecular formula C30H36F2N4O5 and a molecular weight of 570.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID131740019
Molecular FormulaC30H36F2N4O5
Molecular Weight570.64 g/mol
Exact Mass570.27
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)c1ccccc1
InChIInChI=1S/C30H36F2N4O5/c1-29(2,3)41-28(39)34-25(19-9-5-4-6-10-19)27(38)36-16-20-15-30(31,32)18-35(20)17-23(36)26(37)33-22-13-14-40-24-12-8-7-11-21(22)24/h4-12,20,22-23,25H,13-18H2,1-3H3,(H,33,37)(H,34,39)/t20-,22-,23+,25+/m1/s1
InChIKeyCGZZKSQZOIUDEE-SRTADBNSSA-N
XLogP3.81
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2CC(F)(F)CN2C[C@H]1C(=O)N[C@@H]1CCOc2ccccc21)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is CGZZKSQZOIUDEE-SRTADBNSSA-N. The full InChI is InChI=1S/C30H36F2N4O5/c1-29(2,3)41-28(39)34-25(19-9-5-4-6-10-19)27(38)36-16-20-15-30(31,32)18-35(20)17-23(36)26(37)33-22-13-14-40-24-12-8-7-11-21(22)24/h4-12,20,22-23,25H,13-18H2,1-3H3,(H,33,37)(H,34,39)/t20-,22-,23+,25+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 570.64 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 131740019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).