tert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate

C20H27F2N3O3 — CID 23526731

IUPACtert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CC2CN(Cc3ccc(F)cc3F)CC2C1
InChIInChI=1S/C20H27F2N3O3/c1-20(2,3)28-19(27)23-7-18(26)25-11-14-9-24(10-15(14)12-25)8-13-4-5-16(21)6-17(13)22/h4-6,14-15H,7-12H2,1-3H3,(H,23,27)
InChIKeyLHUYYXDQXCBGOV-UHFFFAOYSA-N
MW395.45 g/mol
LogP2.38
Rot. Bonds4

About tert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate (PubChem CID 23526731) has the molecular formula C20H27F2N3O3 and a molecular weight of 395.45 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate
PubChem CID23526731
Molecular FormulaC20H27F2N3O3
Molecular Weight395.45 g/mol
Exact Mass395.20
IUPAC Nametert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CC2CN(Cc3ccc(F)cc3F)CC2C1
InChIInChI=1S/C20H27F2N3O3/c1-20(2,3)28-19(27)23-7-18(26)25-11-14-9-24(10-15(14)12-25)8-13-4-5-16(21)6-17(13)22/h4-6,14-15H,7-12H2,1-3H3,(H,23,27)
InChIKeyLHUYYXDQXCBGOV-UHFFFAOYSA-N
XLogP2.38
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate with MolForge

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Related Compounds

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CID 4171147
(S)-tert-butyl 2-((2,4-difluorobenzyl)carbamoyl)pyrrolidine-1-carboxylate
CID 50944121
2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide
CID 97507821
tert-butyl (2S)-2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 2441021
Tert-butyl 2-[(2-fluorophenyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 4877796
methyl N-[2-[benzyl(2-pyrrolidin-1-ylethyl)amino]-2-oxoethyl]carbamate
CID 72137416
3-(S)-tert-butoxycarbonylamino-4-(S)-fluoromethyl-N-[1-(R)-phenylethyl]pyrrolidine
CID 10591945
3-(S)-tert-Butoxycarbonylamino-4-(S)-fluoromethyl-N-[1-(R)-phenylethyl]-2-pyrrolidone
CID 10640613
tert-butyl N-[(3S,4S)-4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate
CID 11163611
Tert-butyl N-[4-(difluoromethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]carbamate
CID 11427787
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate (CID 23526731) is tert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)N1CC2CN(Cc3ccc(F)cc3F)CC2C1.
What is the InChIKey of tert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate?
The InChIKey is LHUYYXDQXCBGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N3O3/c1-20(2,3)28-19(27)23-7-18(26)25-11-14-9-24(10-15(14)12-25)8-13-4-5-16(21)6-17(13)22/h4-6,14-15H,7-12H2,1-3H3,(H,23,27).
What are the key properties of tert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate has a molecular weight of 395.45 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[(2,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 23526731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).