(3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

C19H17ClFNO4 — CID 70778734

About (3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid

(3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 70778734) has the molecular formula C19H17ClFNO4 and a molecular weight of 377.80 g/mol. Its IUPAC name is (3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• PubChem CID: 70778734
• Molecular Formula: C19H17ClFNO4
• Molecular Weight: 377.80 g/mol
• Exact Mass: 377.08
• IUPAC Name: (3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid
• SMILES: O=C(O)[C@@H]1CN(Cc2cc3c(cc2Cl)OCO3)C[C@H]1c1cccc(F)c1
• InChI: InChI=1S/C19H17ClFNO4/c20-16-6-18-17(25-10-26-18)5-12(16)7-22-8-14(15(9-22)19(23)24)11-2-1-3-13(21)4-11/h1-6,14-15H,7-10H2,(H,23,24)/t14-,15+/m0/s1
• InChIKey: MIVAWHOZPOHQSQ-LSDHHAIUSA-N
• XLogP: 3.51
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.80
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 70778734) is (3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(Cc2cc3c(cc2Cl)OCO3)C[C@H]1c1cccc(F)c1.

What is the InChIKey of (3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?

The InChIKey is MIVAWHOZPOHQSQ-LSDHHAIUSA-N. The full InChI is InChI=1S/C19H17ClFNO4/c20-16-6-18-17(25-10-26-18)5-12(16)7-22-8-14(15(9-22)19(23)24)11-2-1-3-13(21)4-11/h1-6,14-15H,7-10H2,(H,23,24)/t14-,15+/m0/s1.

What are the key properties of (3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid?

(3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 377.80 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70778734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).