methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

C19H25F2N3O3 — CID 90127796

IUPACmethyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOC(=O)N1CC2CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)CC2C1
InChIInChI=1S/C19H25F2N3O3/c1-26-19(25)24-8-11-6-23(7-12(11)9-24)14-5-17(22)18(27-10-14)15-4-13(20)2-3-16(15)21/h2-4,11-12,14,17-18H,5-10,22H2,1H3/t11?,12?,14-,17+,18-/m1/s1
InChIKeyJYMLYALEYYTREV-GLVJGBSOSA-N
MW381.42 g/mol
LogP1.75
Rot. Bonds2

About methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 90127796) has the molecular formula C19H25F2N3O3 and a molecular weight of 381.42 g/mol. Its IUPAC name is methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID90127796
Molecular FormulaC19H25F2N3O3
Molecular Weight381.42 g/mol
Exact Mass381.19
IUPAC Namemethyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCOC(=O)N1CC2CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)CC2C1
InChIInChI=1S/C19H25F2N3O3/c1-26-19(25)24-8-11-6-23(7-12(11)9-24)14-5-17(22)18(27-10-14)15-4-13(20)2-3-16(15)21/h2-4,11-12,14,17-18H,5-10,22H2,1H3/t11?,12?,14-,17+,18-/m1/s1
InChIKeyJYMLYALEYYTREV-GLVJGBSOSA-N
XLogP1.75
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate with MolForge

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Related Compounds

(2R,3S,5R)-2-(2,5-difluorophenyl)-5-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)oxan-3-amine
CID 90127826
methyl 8-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-2,8-diazaspiro[4.5]decane-2-carboxylate
CID 123332647
1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-3-cyclopropylurea
CID 118340970
2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-N-(2-methylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 118340964
(2R,3S,5R)-5-[5-(amino-methylidene-oxo-λ6-sulfanyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 123421978
N-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-cyclopropylpropanamide
CID 90127932
(2R,5R)-2-(2,5-difluorophenyl)-5-[2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]oxan-3-amine
CID 144608129
(2R)-5-(3,6-diazabicyclo[3.2.0]heptan-3-yl)-2-(2,5-difluorophenyl)oxan-3-amine
CID 144608007
(2R,3S,5R)-5-[5-(cyclopropylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-2-(2,5-difluorophenyl)oxan-3-amine
CID 90127842
[6-[5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,6-diazabicyclo[3.2.0]heptan-3-yl]-cyclopropylmethanone
CID 123183907
1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrol-5-yl]-2-methylpropan-1-one
CID 118351344
1-[2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-3,4,6,7-tetrahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-2-methylpropan-1-one
CID 90127834

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 90127796) is methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is COC(=O)N1CC2CN([C@H]3CO[C@H](c4cc(F)ccc4F)[C@@H](N)C3)CC2C1.
What is the InChIKey of methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is JYMLYALEYYTREV-GLVJGBSOSA-N. The full InChI is InChI=1S/C19H25F2N3O3/c1-26-19(25)24-8-11-6-23(7-12(11)9-24)14-5-17(22)18(27-10-14)15-4-13(20)2-3-16(15)21/h2-4,11-12,14,17-18H,5-10,22H2,1H3/t11?,12?,14-,17+,18-/m1/s1.
What are the key properties of methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate?
methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 381.42 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,5S,6R)-5-amino-6-(2,5-difluorophenyl)oxan-3-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 90127796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).