(3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

C23H26ClN3O4 — CID 511090

IUPAC(3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESC[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C23H26ClN3O4/c1-13-19-17(27(20(13)28)22(30)15-4-5-15)10-12-26(19)23(31)18-3-2-11-25(18)21(29)14-6-8-16(24)9-7-14/h6-9,13,15,17-19H,2-5,10-12H2,1H3/t13-,17-,18-,19+/m0/s1
InChIKeyQEQKMVGFWFXPJN-ZQEOTTOMSA-N
MW443.93 g/mol
LogP2.33
Rot. Bonds3

About (3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one

(3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (PubChem CID 511090) has the molecular formula C23H26ClN3O4 and a molecular weight of 443.93 g/mol. Its IUPAC name is (3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
PubChem CID511090
Molecular FormulaC23H26ClN3O4
Molecular Weight443.93 g/mol
Exact Mass443.16
IUPAC Name(3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
SMILESC[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3ccc(Cl)cc3)[C@H]12
InChIInChI=1S/C23H26ClN3O4/c1-13-19-17(27(20(13)28)22(30)15-4-5-15)10-12-26(19)23(31)18-3-2-11-25(18)21(29)14-6-8-16(24)9-7-14/h6-9,13,15,17-19H,2-5,10-12H2,1H3/t13-,17-,18-,19+/m0/s1
InChIKeyQEQKMVGFWFXPJN-ZQEOTTOMSA-N
XLogP2.33
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of (3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one (CID 511090) is (3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for (3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for (3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is C[C@@H]1C(=O)N(C(=O)C2CC2)[C@H]2CCN(C(=O)[C@@H]3CCCN3C(=O)c3ccc(Cl)cc3)[C@H]12.
What is the InChIKey of (3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is QEQKMVGFWFXPJN-ZQEOTTOMSA-N. The full InChI is InChI=1S/C23H26ClN3O4/c1-13-19-17(27(20(13)28)22(30)15-4-5-15)10-12-26(19)23(31)18-3-2-11-25(18)21(29)14-6-8-16(24)9-7-14/h6-9,13,15,17-19H,2-5,10-12H2,1H3/t13-,17-,18-,19+/m0/s1.
What are the key properties of (3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one?
(3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 443.93 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6S,6aR)-1-[(2S)-1-(4-chlorobenzoyl)pyrrolidine-2-carbonyl]-4-(cyclopropanecarbonyl)-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 511090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).