2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine

C19H28F2N4O — CID 90127693

IUPAC2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
SMILESCN(C)N1CC2CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)CC2C1
InChIInChI=1S/C19H28F2N4O/c1-23(2)25-9-12-7-24(8-13(12)10-25)15-6-18(22)19(26-11-15)16-5-14(20)3-4-17(16)21/h3-5,12-13,15,18-19H,6-11,22H2,1-2H3/t12?,13?,15-,18+,19-/m1/s1
InChIKeyVRURLLQHEPUALM-RVBDROBCSA-N
MW366.46 g/mol
LogP1.46
Rot. Bonds3

About 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine

2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine (PubChem CID 90127693) has the molecular formula C19H28F2N4O and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine.

Molecular Properties

Compound Name2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
PubChem CID90127693
Molecular FormulaC19H28F2N4O
Molecular Weight366.46 g/mol
Exact Mass366.22
IUPAC Name2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine
SMILESCN(C)N1CC2CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)CC2C1
InChIInChI=1S/C19H28F2N4O/c1-23(2)25-9-12-7-24(8-13(12)10-25)15-6-18(22)19(26-11-15)16-5-14(20)3-4-17(16)21/h3-5,12-13,15,18-19H,6-11,22H2,1-2H3/t12?,13?,15-,18+,19-/m1/s1
InChIKeyVRURLLQHEPUALM-RVBDROBCSA-N
XLogP1.46
TPSA44.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine?
The IUPAC name of 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine (CID 90127693) is 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine.
What is the SMILES notation for 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine?
The canonical SMILES for 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine is CN(C)N1CC2CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)CC2C1.
What is the InChIKey of 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine?
The InChIKey is VRURLLQHEPUALM-RVBDROBCSA-N. The full InChI is InChI=1S/C19H28F2N4O/c1-23(2)25-9-12-7-24(8-13(12)10-25)15-6-18(22)19(26-11-15)16-5-14(20)3-4-17(16)21/h3-5,12-13,15,18-19H,6-11,22H2,1-2H3/t12?,13?,15-,18+,19-/m1/s1.
What are the key properties of 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine?
2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine has a molecular weight of 366.46 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N,N-dimethyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-amine is sourced from PubChem (CID 90127693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).