(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C19H25N3O3 — CID 97458731

IUPAC(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@H]2[C@@H](CCN2C(=O)c2ccccc2)N1CCN1CCOCC1
InChIInChI=1S/C19H25N3O3/c23-18-14-17-16(21(18)9-8-20-10-12-25-13-11-20)6-7-22(17)19(24)15-4-2-1-3-5-15/h1-5,16-17H,6-14H2/t16-,17+/m1/s1
InChIKeyTZAOKXBJLPSADT-SJORKVTESA-N
MW343.43 g/mol
LogP0.83
Rot. Bonds4

About (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 97458731) has the molecular formula C19H25N3O3 and a molecular weight of 343.43 g/mol. Its IUPAC name is (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID97458731
Molecular FormulaC19H25N3O3
Molecular Weight343.43 g/mol
Exact Mass343.19
IUPAC Name(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1C[C@H]2[C@@H](CCN2C(=O)c2ccccc2)N1CCN1CCOCC1
InChIInChI=1S/C19H25N3O3/c23-18-14-17-16(21(18)9-8-20-10-12-25-13-11-20)6-7-22(17)19(24)15-4-2-1-3-5-15/h1-5,16-17H,6-14H2/t16-,17+/m1/s1
InChIKeyTZAOKXBJLPSADT-SJORKVTESA-N
XLogP0.83
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one with MolForge

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Launch Full Analysis

Related Compounds

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ethyl 4-[(3aR,6aS)-5-(2-methylbenzoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]piperidine-1-carboxylate
CID 57396363

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 97458731) is (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is O=C1C[C@H]2[C@@H](CCN2C(=O)c2ccccc2)N1CCN1CCOCC1.
What is the InChIKey of (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is TZAOKXBJLPSADT-SJORKVTESA-N. The full InChI is InChI=1S/C19H25N3O3/c23-18-14-17-16(21(18)9-8-20-10-12-25-13-11-20)6-7-22(17)19(24)15-4-2-1-3-5-15/h1-5,16-17H,6-14H2/t16-,17+/m1/s1.
What are the key properties of (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 343.43 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-1-benzoyl-4-(2-morpholin-4-ylethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 97458731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).