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

C25H30ClN3O4S — CID 69149128

IUPACoxolan-3-yl N-[3-[(3aS)-5-(3-chlorothiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate
SMILESO=C(NC(CCN1CC2CN(C(=O)c3sccc3Cl)C[C@@H]2C1)c1ccccc1)OC1CCOC1
InChIInChI=1S/C25H30ClN3O4S/c26-21-8-11-34-23(21)24(30)29-14-18-12-28(13-19(18)15-29)9-6-22(17-4-2-1-3-5-17)27-25(31)33-20-7-10-32-16-20/h1-5,8,11,18-20,22H,6-7,9-10,12-16H2,(H,27,31)/t18-,19?,20?,22?/m0/s1
InChIKeyCRQVNKAZIZDWKD-GXYLUKSESA-N
MW504.05 g/mol
LogP4.05
Rot. Bonds7

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

oxolan-3-yl N-[3-[(3aS)-5-(3-chlorothiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate (PubChem CID 69149128) has the molecular formula C25H30ClN3O4S and a molecular weight of 504.05 g/mol. Its IUPAC name is oxolan-3-yl N-[3-[(3aS)-5-(3-chlorothiophene-2-carbonyl)-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-(3-chlorothiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate
PubChem CID69149128
Molecular FormulaC25H30ClN3O4S
Molecular Weight504.05 g/mol
Exact Mass503.16
IUPAC Nameoxolan-3-yl N-[3-[(3aS)-5-(3-chlorothiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate
SMILESO=C(NC(CCN1CC2CN(C(=O)c3sccc3Cl)C[C@@H]2C1)c1ccccc1)OC1CCOC1
InChIInChI=1S/C25H30ClN3O4S/c26-21-8-11-34-23(21)24(30)29-14-18-12-28(13-19(18)15-29)9-6-22(17-4-2-1-3-5-17)27-25(31)33-20-7-10-32-16-20/h1-5,8,11,18-20,22H,6-7,9-10,12-16H2,(H,27,31)/t18-,19?,20?,22?/m0/s1
InChIKeyCRQVNKAZIZDWKD-GXYLUKSESA-N
XLogP4.05
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.05
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze oxolan-3-yl N-[3-[(3aS)-5-(3-chlorothiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxolan-3-yl N-[3-[(3aS)-5-(3-chlorothiophene-2-carbonyl)-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-(3-chlorothiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate (CID 69149128) is oxolan-3-yl N-[3-[(3aS)-5-(3-chlorothiophene-2-carbonyl)-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-(3-chlorothiophene-2-carbonyl)-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-(3-chlorothiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate is O=C(NC(CCN1CC2CN(C(=O)c3sccc3Cl)C[C@@H]2C1)c1ccccc1)OC1CCOC1.
What is the InChIKey of oxolan-3-yl N-[3-[(3aS)-5-(3-chlorothiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate?
The InChIKey is CRQVNKAZIZDWKD-GXYLUKSESA-N. The full InChI is InChI=1S/C25H30ClN3O4S/c26-21-8-11-34-23(21)24(30)29-14-18-12-28(13-19(18)15-29)9-6-22(17-4-2-1-3-5-17)27-25(31)33-20-7-10-32-16-20/h1-5,8,11,18-20,22H,6-7,9-10,12-16H2,(H,27,31)/t18-,19?,20?,22?/m0/s1.
What are the key properties of oxolan-3-yl N-[3-[(3aS)-5-(3-chlorothiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate?
oxolan-3-yl N-[3-[(3aS)-5-(3-chlorothiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate has a molecular weight of 504.05 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxolan-3-yl N-[3-[(3aS)-5-(3-chlorothiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1-phenylpropyl]carbamate is sourced from PubChem (CID 69149128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).