methyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate

C19H19ClFNO2 — CID 58303025

IUPACmethyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H19ClFNO2/c1-24-19(23)16-12-22(10-13-5-3-2-4-6-13)11-15(16)14-7-8-17(20)18(21)9-14/h2-9,15-16H,10-12H2,1H3/t15-,16+/m0/s1
InChIKeyLWOJRVWLMIMYQJ-JKSUJKDBSA-N
MW347.82 g/mol
LogP3.87
Rot. Bonds4

About methyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate

methyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate (PubChem CID 58303025) has the molecular formula C19H19ClFNO2 and a molecular weight of 347.82 g/mol. Its IUPAC name is methyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate
PubChem CID58303025
Molecular FormulaC19H19ClFNO2
Molecular Weight347.82 g/mol
Exact Mass347.11
IUPAC Namemethyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C19H19ClFNO2/c1-24-19(23)16-12-22(10-13-5-3-2-4-6-13)11-15(16)14-7-8-17(20)18(21)9-14/h2-9,15-16H,10-12H2,1H3/t15-,16+/m0/s1
InChIKeyLWOJRVWLMIMYQJ-JKSUJKDBSA-N
XLogP3.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.82
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate (CID 58303025) is methyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of methyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is LWOJRVWLMIMYQJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H19ClFNO2/c1-24-19(23)16-12-22(10-13-5-3-2-4-6-13)11-15(16)14-7-8-17(20)18(21)9-14/h2-9,15-16H,10-12H2,1H3/t15-,16+/m0/s1.
What are the key properties of methyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate?
methyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 347.82 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 58303025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).