(3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

C₂₇H₃₄ClN₃O₃ — CID 118058054

About (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide

(3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (PubChem CID 118058054) has the molecular formula C₂₇H₃₄ClN₃O₃ and a molecular weight of 484.04 g/mol. Its IUPAC name is (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• PubChem CID: 118058054
• Molecular Formula: C₂₇H₃₄ClN₃O₃
• Molecular Weight: 484.04 g/mol
• Exact Mass: 483.23
• IUPAC Name: (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccc2c(c1)OCCO2)CN1CCCC1)[C@@H]1CCN(Cc2ccc(Cl)cc2)C1
• InChI: InChI=1S/C27H34ClN3O3/c28-23-6-3-20(4-7-23)17-31-12-9-22(18-31)27(32)29-24(19-30-10-1-2-11-30)15-21-5-8-25-26(16-21)34-14-13-33-25/h3-8,16,22,24H,1-2,9-15,17-19H2,(H,29,32)/t22-,24+/m1/s1
• InChIKey: ZGWGTFZUFJHFFM-VWNXMTODSA-N
• XLogP: 3.76
• TPSA: 54.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.04
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide (CID 118058054) is (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide.

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

The canonical SMILES for (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is O=C(N[C@@H](Cc1ccc2c(c1)OCCO2)CN1CCCC1)[C@@H]1CCN(Cc2ccc(Cl)cc2)C1.

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

The InChIKey is ZGWGTFZUFJHFFM-VWNXMTODSA-N. The full InChI is InChI=1S/C27H34ClN3O3/c28-23-6-3-20(4-7-23)17-31-12-9-22(18-31)27(32)29-24(19-30-10-1-2-11-30)15-21-5-8-25-26(16-21)34-14-13-33-25/h3-8,16,22,24H,1-2,9-15,17-19H2,(H,29,32)/t22-,24+/m1/s1.

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

(3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide has a molecular weight of 484.04 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(4-chlorophenyl)methyl]-N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 118058054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118058054 — identifiers, structure, computed properties (public domain)

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