methyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate

C18H18ClFN2O3 — CID 66752125

IUPACmethyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1OC(c1cncc(F)c1)[C@H]1CCNC1
InChIInChI=1S/C18H18ClFN2O3/c1-24-18(23)15-7-13(19)2-3-16(15)25-17(11-4-5-21-8-11)12-6-14(20)10-22-9-12/h2-3,6-7,9-11,17,21H,4-5,8H2,1H3/t11-,17?/m0/s1
InChIKeyFYWWOMFJVSOLNB-PIJUOJQZSA-N
MW364.80 g/mol
LogP3.39
Rot. Bonds5

About methyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate

methyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate (PubChem CID 66752125) has the molecular formula C18H18ClFN2O3 and a molecular weight of 364.80 g/mol. Its IUPAC name is methyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate
PubChem CID66752125
Molecular FormulaC18H18ClFN2O3
Molecular Weight364.80 g/mol
Exact Mass364.10
IUPAC Namemethyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate
SMILESCOC(=O)c1cc(Cl)ccc1OC(c1cncc(F)c1)[C@H]1CCNC1
InChIInChI=1S/C18H18ClFN2O3/c1-24-18(23)15-7-13(19)2-3-16(15)25-17(11-4-5-21-8-11)12-6-14(20)10-22-9-12/h2-3,6-7,9-11,17,21H,4-5,8H2,1H3/t11-,17?/m0/s1
InChIKeyFYWWOMFJVSOLNB-PIJUOJQZSA-N
XLogP3.39
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.80
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate?
The IUPAC name of methyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate (CID 66752125) is methyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate.
What is the SMILES notation for methyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate?
The canonical SMILES for methyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate is COC(=O)c1cc(Cl)ccc1OC(c1cncc(F)c1)[C@H]1CCNC1.
What is the InChIKey of methyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate?
The InChIKey is FYWWOMFJVSOLNB-PIJUOJQZSA-N. The full InChI is InChI=1S/C18H18ClFN2O3/c1-24-18(23)15-7-13(19)2-3-16(15)25-17(11-4-5-21-8-11)12-6-14(20)10-22-9-12/h2-3,6-7,9-11,17,21H,4-5,8H2,1H3/t11-,17?/m0/s1.
What are the key properties of methyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate?
methyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate has a molecular weight of 364.80 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-[(5-fluoro-3-pyridinyl)-[(3S)-pyrrolidin-3-yl]methoxy]benzoate is sourced from PubChem (CID 66752125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).