(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid

C18H17Cl2NO2 — CID 10427930

IUPAC(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(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+/m1/s1
InChIKeyCPNNNTHMABGFLD-CABCVRRESA-N
MW350.25 g/mol
LogP4.29
Rot. Bonds4

About (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid

(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 10427930) has the molecular formula C18H17Cl2NO2 and a molecular weight of 350.25 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID10427930
Molecular FormulaC18H17Cl2NO2
Molecular Weight350.25 g/mol
Exact Mass349.06
IUPAC Name(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CN(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+/m1/s1
InChIKeyCPNNNTHMABGFLD-CABCVRRESA-N
XLogP4.29
TPSA40.54 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 ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid (CID 10427930) is (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CN(Cc2ccccc2)C[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is CPNNNTHMABGFLD-CABCVRRESA-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+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid?
(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 350.25 g/mol, XLogP of 4.29, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10427930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).