(3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide

C18H23N3O4 — CID 94651536

About (3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide

(3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide (PubChem CID 94651536) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is (3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide.

Molecular Properties

• Compound Name: (3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide
• PubChem CID: 94651536
• Molecular Formula: C18H23N3O4
• Molecular Weight: 345.40 g/mol
• Exact Mass: 345.17
• IUPAC Name: (3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide
• SMILES: NC(=O)[C@@H]1CCN(C(=O)N[C@H](c2ccc3c(c2)OCCO3)C2CC2)C1
• InChI: InChI=1S/C18H23N3O4/c19-17(22)13-5-6-21(10-13)18(23)20-16(11-1-2-11)12-3-4-14-15(9-12)25-8-7-24-14/h3-4,9,11,13,16H,1-2,5-8,10H2,(H2,19,22)(H,20,23)/t13-,16+/m1/s1
• InChIKey: RWQMSKSBIVPSSU-CJNGLKHVSA-N
• XLogP: 1.43
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	345.40
LogP ≤ 5	1.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide?

The IUPAC name of (3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide (CID 94651536) is (3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide.

What is the SMILES notation for (3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide?

The canonical SMILES for (3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide is NC(=O)[C@@H]1CCN(C(=O)N[C@H](c2ccc3c(c2)OCCO3)C2CC2)C1.

What is the InChIKey of (3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide?

The InChIKey is RWQMSKSBIVPSSU-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H23N3O4/c19-17(22)13-5-6-21(10-13)18(23)20-16(11-1-2-11)12-3-4-14-15(9-12)25-8-7-24-14/h3-4,9,11,13,16H,1-2,5-8,10H2,(H2,19,22)(H,20,23)/t13-,16+/m1/s1.

What are the key properties of (3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide?

(3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide has a molecular weight of 345.40 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-N-[(S)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 94651536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).