(3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate

C18H17Cl2NO2 — CID 51441131

IUPAC(3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate
SMILESO=C([O-])[C@@H]1C[NH+](Cc2ccccc2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO2/c19-16-7-6-13(8-17(16)20)14-10-21(11-15(14)18(22)23)9-12-4-2-1-3-5-12/h1-8,14-15H,9-11H2,(H,22,23)/t14-,15+/m0/s1
InChIKeyCPNNNTHMABGFLD-LSDHHAIUSA-N
MW350.25 g/mol
LogP1.54
Rot. Bonds4

About (3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate

(3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate (PubChem CID 51441131) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is (3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate.

Molecular Properties

Compound Name(3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate
PubChem CID51441131
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Name(3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate
SMILESO=C([O-])[C@@H]1C[NH+](Cc2ccccc2)C[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2NO2/c19-16-7-6-13(8-17(16)20)14-10-21(11-15(14)18(22)23)9-12-4-2-1-3-5-12/h1-8,14-15H,9-11H2,(H,22,23)/t14-,15+/m0/s1
InChIKeyCPNNNTHMABGFLD-LSDHHAIUSA-N
XLogP1.54
TPSA44.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate?
The IUPAC name of (3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate (CID 51441131) is (3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate.
What is the SMILES notation for (3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate?
The canonical SMILES for (3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate is O=C([O-])[C@@H]1C[NH+](Cc2ccccc2)C[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate?
The InChIKey is CPNNNTHMABGFLD-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H17Cl2NO2/c19-16-7-6-13(8-17(16)20)14-10-21(11-15(14)18(22)23)9-12-4-2-1-3-5-12/h1-8,14-15H,9-11H2,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate?
(3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate has a molecular weight of 350.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidin-1-ium-3-carboxylate is sourced from PubChem (CID 51441131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).