(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-2-methylpyrrolidine-3-carboxylic acid

C19H19Cl2NO2 — CID 67232869

IUPAC(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1[C@H](C(=O)O)[C@@H](c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C19H19Cl2NO2/c1-12-18(19(23)24)15(14-7-8-16(20)17(21)9-14)11-22(12)10-13-5-3-2-4-6-13/h2-9,12,15,18H,10-11H2,1H3,(H,23,24)/t12?,15-,18+/m1/s1
InChIKeyHHFIYTPYEBPNFS-PORJIIPISA-N
MW364.27 g/mol
LogP4.68
Rot. Bonds4

About (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-2-methylpyrrolidine-3-carboxylic acid

(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 67232869) has the molecular formula C19H19Cl2NO2 and a molecular weight of 364.27 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-2-methylpyrrolidine-3-carboxylic acid
PubChem CID67232869
Molecular FormulaC19H19Cl2NO2
Molecular Weight364.27 g/mol
Exact Mass363.08
IUPAC Name(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1[C@H](C(=O)O)[C@@H](c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1
InChIInChI=1S/C19H19Cl2NO2/c1-12-18(19(23)24)15(14-7-8-16(20)17(21)9-14)11-22(12)10-13-5-3-2-4-6-13/h2-9,12,15,18H,10-11H2,1H3,(H,23,24)/t12?,15-,18+/m1/s1
InChIKeyHHFIYTPYEBPNFS-PORJIIPISA-N
XLogP4.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.27
LogP ≤ 54.68
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)-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-2-methylpyrrolidine-3-carboxylic acid (CID 67232869) is (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-2-methylpyrrolidine-3-carboxylic acid is CC1[C@H](C(=O)O)[C@@H](c2ccc(Cl)c(Cl)c2)CN1Cc1ccccc1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is HHFIYTPYEBPNFS-PORJIIPISA-N. The full InChI is InChI=1S/C19H19Cl2NO2/c1-12-18(19(23)24)15(14-7-8-16(20)17(21)9-14)11-22(12)10-13-5-3-2-4-6-13/h2-9,12,15,18H,10-11H2,1H3,(H,23,24)/t12?,15-,18+/m1/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-2-methylpyrrolidine-3-carboxylic acid?
(3R,4S)-1-benzyl-4-(3,4-dichlorophenyl)-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 364.27 g/mol, XLogP of 4.68, 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)-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 67232869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).