3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one

C21H31N3O3 — CID 167800137

IUPAC3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one
SMILESCC(C)c1ccoc1C(=O)N1C[C@@]2(C)CN(C3CCN(C)C3=O)C[C@@]2(C)C1
InChIInChI=1S/C21H31N3O3/c1-14(2)15-7-9-27-17(15)19(26)24-12-20(3)10-23(11-21(20,4)13-24)16-6-8-22(5)18(16)25/h7,9,14,16H,6,8,10-13H2,1-5H3/t16?,20-,21+
InChIKeyNHMYDJAFSSSHPI-QKUVIELKSA-N
MW373.50 g/mol
LogP2.42
Rot. Bonds3

About 3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one

3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one (PubChem CID 167800137) has the molecular formula C21H31N3O3 and a molecular weight of 373.50 g/mol. Its IUPAC name is 3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one
PubChem CID167800137
Molecular FormulaC21H31N3O3
Molecular Weight373.50 g/mol
Exact Mass373.24
IUPAC Name3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one
SMILESCC(C)c1ccoc1C(=O)N1C[C@@]2(C)CN(C3CCN(C)C3=O)C[C@@]2(C)C1
InChIInChI=1S/C21H31N3O3/c1-14(2)15-7-9-27-17(15)19(26)24-12-20(3)10-23(11-21(20,4)13-24)16-6-8-22(5)18(16)25/h7,9,14,16H,6,8,10-13H2,1-5H3/t16?,20-,21+
InChIKeyNHMYDJAFSSSHPI-QKUVIELKSA-N
XLogP2.42
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one?
The IUPAC name of 3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one (CID 167800137) is 3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one.
What is the SMILES notation for 3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one?
The canonical SMILES for 3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one is CC(C)c1ccoc1C(=O)N1C[C@@]2(C)CN(C3CCN(C)C3=O)C[C@@]2(C)C1.
What is the InChIKey of 3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one?
The InChIKey is NHMYDJAFSSSHPI-QKUVIELKSA-N. The full InChI is InChI=1S/C21H31N3O3/c1-14(2)15-7-9-27-17(15)19(26)24-12-20(3)10-23(11-21(20,4)13-24)16-6-8-22(5)18(16)25/h7,9,14,16H,6,8,10-13H2,1-5H3/t16?,20-,21+.
What are the key properties of 3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one?
3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one has a molecular weight of 373.50 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,6aS)-3a,6a-dimethyl-5-(3-propan-2-ylfuran-2-carbonyl)-1,3,4,6-tetrahydropyrrolo[3,4-c]pyrrol-2-yl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 167800137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).