oxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate

C27H31F2N3O4 — CID 69147449

IUPACoxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate
SMILESO=C(NC(CCN1CC2CN(C(=O)c3c(F)cccc3F)C[C@@H]2C1)c1ccccc1)OC1CCOC1
InChIInChI=1S/C27H31F2N3O4/c28-22-7-4-8-23(29)25(22)26(33)32-15-19-13-31(14-20(19)16-32)11-9-24(18-5-2-1-3-6-18)30-27(34)36-21-10-12-35-17-21/h1-8,19-21,24H,9-17H2,(H,30,34)/t19-,20?,21?,24?/m0/s1
InChIKeyHXCBZAIPVIWJGF-ZXPQSTNOSA-N
MW499.56 g/mol
LogP3.62
Rot. Bonds7

About oxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate

oxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate (PubChem CID 69147449) has the molecular formula C27H31F2N3O4 and a molecular weight of 499.56 g/mol. Its IUPAC name is oxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate.

Molecular Properties

Compound Nameoxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate
PubChem CID69147449
Molecular FormulaC27H31F2N3O4
Molecular Weight499.56 g/mol
Exact Mass499.23
IUPAC Nameoxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate
SMILESO=C(NC(CCN1CC2CN(C(=O)c3c(F)cccc3F)C[C@@H]2C1)c1ccccc1)OC1CCOC1
InChIInChI=1S/C27H31F2N3O4/c28-22-7-4-8-23(29)25(22)26(33)32-15-19-13-31(14-20(19)16-32)11-9-24(18-5-2-1-3-6-18)30-27(34)36-21-10-12-35-17-21/h1-8,19-21,24H,9-17H2,(H,30,34)/t19-,20?,21?,24?/m0/s1
InChIKeyHXCBZAIPVIWJGF-ZXPQSTNOSA-N
XLogP3.62
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.56
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate?
The IUPAC name of oxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate (CID 69147449) is oxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate.
What is the SMILES notation for oxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate?
The canonical SMILES for oxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate is O=C(NC(CCN1CC2CN(C(=O)c3c(F)cccc3F)C[C@@H]2C1)c1ccccc1)OC1CCOC1.
What is the InChIKey of oxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate?
The InChIKey is HXCBZAIPVIWJGF-ZXPQSTNOSA-N. The full InChI is InChI=1S/C27H31F2N3O4/c28-22-7-4-8-23(29)25(22)26(33)32-15-19-13-31(14-20(19)16-32)11-9-24(18-5-2-1-3-6-18)30-27(34)36-21-10-12-35-17-21/h1-8,19-21,24H,9-17H2,(H,30,34)/t19-,20?,21?,24?/m0/s1.
What are the key properties of oxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate?
oxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate has a molecular weight of 499.56 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl N-[3-[(3aS)-5-(2,6-difluorobenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate is sourced from PubChem (CID 69147449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).