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

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

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Related Compounds

3-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-5-fluoropyridine
CID 66752232
3-[(R)-(2-chloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
CID 46946035
3-[(R)-(2,6-dichloro-4-fluorophenoxy)-[(3S)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
CID 66752522
3-chloro-5-[(R)-(4-chloro-5-fluoro-2-methoxyphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyridine
CID 46946422
3-[(S)-(2,6-dichloro-4-methylphenoxy)-[(3R)-pyrrolidin-3-yl]methyl]-5-fluoropyridine
CID 66752590
3-chloro-5-[(S)-(2-methoxyphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyridine
CID 46946421
3-[(4-chloro-2-fluorophenoxy)-phenylmethyl]pyrrolidine
CID 75057732
3-chloro-5-[pyrrolidin-3-yl-(2,4,5-trichlorophenoxy)methyl]pyridine
CID 75246264
2-[(S)-(4-chloro-2-fluorophenoxy)-pyrrolidin-3-ylmethyl]-1,3-oxazole
CID 66753273
methyl 5-chloro-2-piperidin-4-ylbenzoate
CID 59662176
5-chloro-2-propan-2-yloxy-N-pyrrolidin-3-ylbenzamide
CID 119449786
3-chloro-5-[(R)-(4-chloro-2,6-dimethylphenoxy)-[(3S)-pyrrolidin-3-yl]methyl]pyridine
CID 66752698

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).