N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid

C23H32Cl2N2O7 — CID 173128465

About N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid

N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid (PubChem CID 173128465) has the molecular formula C23H32Cl2N2O7 and a molecular weight of 519.42 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid.

Molecular Properties

• Compound Name: N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid
• PubChem CID: 173128465
• Molecular Formula: C23H32Cl2N2O7
• Molecular Weight: 519.42 g/mol
• Exact Mass: 518.16
• IUPAC Name: N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid
• SMILES: Clc1ccc(CN(C[C@@H]2CCNC2)C2CC3CCC(C2)O3)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C19H26Cl2N2O.C4H6O6/c20-15-2-1-14(19(21)7-15)12-23(11-13-5-6-22-10-13)16-8-17-3-4-18(9-16)24-17;5-1(3(7)8)2(6)4(9)10/h1-2,7,13,16-18,22H,3-6,8-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t13-,16?,17?,18?;/m1./s1
• InChIKey: DHPOOKIJRWICEL-YZLIXFFOSA-N
• XLogP: 1.99
• TPSA: 139.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.42
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid?

The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid (CID 173128465) is N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid.

What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid?

The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid is Clc1ccc(CN(C[C@@H]2CCNC2)C2CC3CCC(C2)O3)c(Cl)c1.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid?

The InChIKey is DHPOOKIJRWICEL-YZLIXFFOSA-N. The full InChI is InChI=1S/C19H26Cl2N2O.C4H6O6/c20-15-2-1-14(19(21)7-15)12-23(11-13-5-6-22-10-13)16-8-17-3-4-18(9-16)24-17;5-1(3(7)8)2(6)4(9)10/h1-2,7,13,16-18,22H,3-6,8-12H2;1-2,5-6H,(H,7,8)(H,9,10)/t13-,16?,17?,18?;/m1./s1.

What are the key properties of N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid?

N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid has a molecular weight of 519.42 g/mol, XLogP of 1.99, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2,4-dichlorophenyl)methyl]-N-[[(3R)-pyrrolidin-3-yl]methyl]-8-oxabicyclo[3.2.1]octan-3-amine;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 173128465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).