benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C26H31F2N3O4 — CID 67892108

IUPACbenzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC[C@H]2NC[C@H](Oc3ccc(F)c(F)c3)[C@H]21
InChIInChI=1S/C26H31F2N3O4/c1-26(2,3)23(30-25(33)34-15-16-7-5-4-6-8-16)24(32)31-12-11-20-22(31)21(14-29-20)35-17-9-10-18(27)19(28)13-17/h4-10,13,20-23,29H,11-12,14-15H2,1-3H3,(H,30,33)/t20-,21+,22+,23-/m1/s1
InChIKeyIETUIDJAZHQHDL-WZYRSQIMSA-N
MW487.55 g/mol
LogP3.63
Rot. Bonds6

About benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 67892108) has the molecular formula C26H31F2N3O4 and a molecular weight of 487.55 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
PubChem CID67892108
Molecular FormulaC26H31F2N3O4
Molecular Weight487.55 g/mol
Exact Mass487.23
IUPAC Namebenzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC[C@H]2NC[C@H](Oc3ccc(F)c(F)c3)[C@H]21
InChIInChI=1S/C26H31F2N3O4/c1-26(2,3)23(30-25(33)34-15-16-7-5-4-6-8-16)24(32)31-12-11-20-22(31)21(14-29-20)35-17-9-10-18(27)19(28)13-17/h4-10,13,20-23,29H,11-12,14-15H2,1-3H3,(H,30,33)/t20-,21+,22+,23-/m1/s1
InChIKeyIETUIDJAZHQHDL-WZYRSQIMSA-N
XLogP3.63
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.55
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67892116
benzyl N-[1-[6-(3,4-difluorophenoxy)-4-(oxan-4-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67607614
benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-1-hydroxy-3,3-dimethylbutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 153143136
benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67505722
benzyl N-[(2S)-1-[[(2S)-1-[(3aR,6S,6aS)-4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67891455
benzyl N-[1-[[1-[4-acetyl-6-(3,4-difluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67608810
tert-butyl N-[2-[(3aR,6S,6aS)-1-[3,3-dimethyl-2-(phenylmethoxycarbonylamino)butanoyl]-6-(4-fluorophenoxy)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-2-oxoethyl]carbamate
CID 70822540
benzyl N-[(2S)-1-[(2S)-2-formylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88871264
benzyl 6-[(3,4-difluorophenoxy)methyl]-1-[3,3-dimethyl-2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoylamino]butanoyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67606716
(2R)-N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-4-ethyl-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2-methylbutanamide
CID 157291769
tert-butyl N-[1-[[1-[6-[(3,4-difluorophenoxy)methyl]-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
CID 67606764
benzyl (3aR,6S,6aR)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-6-[(3,4-difluorophenoxy)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole-4-carboxylate
CID 67891479

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 67892108) is benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CC(C)(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC[C@H]2NC[C@H](Oc3ccc(F)c(F)c3)[C@H]21.
What is the InChIKey of benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
The InChIKey is IETUIDJAZHQHDL-WZYRSQIMSA-N. The full InChI is InChI=1S/C26H31F2N3O4/c1-26(2,3)23(30-25(33)34-15-16-7-5-4-6-8-16)24(32)31-12-11-20-22(31)21(14-29-20)35-17-9-10-18(27)19(28)13-17/h4-10,13,20-23,29H,11-12,14-15H2,1-3H3,(H,30,33)/t20-,21+,22+,23-/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 487.55 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[(3aR,6S,6aS)-6-(3,4-difluorophenoxy)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 67892108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).