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

C12H13ClFNO2 — CID 122663528

IUPACmethyl (3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H13ClFNO2/c1-17-12(16)8-4-5-15(7-8)9-2-3-10(13)11(14)6-9/h2-3,6,8H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyBZZALIJSMIOLRR-QMMMGPOBSA-N
MW257.69 g/mol
LogP2.48
Rot. Bonds2

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

methyl (3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate (PubChem CID 122663528) has the molecular formula C12H13ClFNO2 and a molecular weight of 257.69 g/mol. Its IUPAC name is methyl (3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate
PubChem CID122663528
Molecular FormulaC12H13ClFNO2
Molecular Weight257.69 g/mol
Exact Mass257.06
IUPAC Namemethyl (3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/C12H13ClFNO2/c1-17-12(16)8-4-5-15(7-8)9-2-3-10(13)11(14)6-9/h2-3,6,8H,4-5,7H2,1H3/t8-/m0/s1
InChIKeyBZZALIJSMIOLRR-QMMMGPOBSA-N
XLogP2.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.69
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate (CID 122663528) is methyl (3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CCN(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of methyl (3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate?
The InChIKey is BZZALIJSMIOLRR-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H13ClFNO2/c1-17-12(16)8-4-5-15(7-8)9-2-3-10(13)11(14)6-9/h2-3,6,8H,4-5,7H2,1H3/t8-/m0/s1.
What are the key properties of methyl (3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate?
methyl (3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate has a molecular weight of 257.69 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-1-(4-chloro-3-fluorophenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 122663528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).