methyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate

C18H24FNO3 — CID 118301818

IUPACmethyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate
SMILESCOC(=O)C[C@H](c1cccc(OCC2(F)CCNC2)c1)C1CC1
InChIInChI=1S/C18H24FNO3/c1-22-17(21)10-16(13-5-6-13)14-3-2-4-15(9-14)23-12-18(19)7-8-20-11-18/h2-4,9,13,16,20H,5-8,10-12H2,1H3/t16-,18?/m0/s1
InChIKeyBGBBNLCKFADVHF-ATNAJCNCSA-N
MW321.39 g/mol
LogP2.82
Rot. Bonds7

About methyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate

methyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate (PubChem CID 118301818) has the molecular formula C18H24FNO3 and a molecular weight of 321.39 g/mol. Its IUPAC name is methyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate
PubChem CID118301818
Molecular FormulaC18H24FNO3
Molecular Weight321.39 g/mol
Exact Mass321.17
IUPAC Namemethyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate
SMILESCOC(=O)C[C@H](c1cccc(OCC2(F)CCNC2)c1)C1CC1
InChIInChI=1S/C18H24FNO3/c1-22-17(21)10-16(13-5-6-13)14-3-2-4-15(9-14)23-12-18(19)7-8-20-11-18/h2-4,9,13,16,20H,5-8,10-12H2,1H3/t16-,18?/m0/s1
InChIKeyBGBBNLCKFADVHF-ATNAJCNCSA-N
XLogP2.82
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate?
The IUPAC name of methyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate (CID 118301818) is methyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate.
What is the SMILES notation for methyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate?
The canonical SMILES for methyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate is COC(=O)C[C@H](c1cccc(OCC2(F)CCNC2)c1)C1CC1.
What is the InChIKey of methyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate?
The InChIKey is BGBBNLCKFADVHF-ATNAJCNCSA-N. The full InChI is InChI=1S/C18H24FNO3/c1-22-17(21)10-16(13-5-6-13)14-3-2-4-15(9-14)23-12-18(19)7-8-20-11-18/h2-4,9,13,16,20H,5-8,10-12H2,1H3/t16-,18?/m0/s1.
What are the key properties of methyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate?
methyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate has a molecular weight of 321.39 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-cyclopropyl-3-[3-[(3-fluoropyrrolidin-3-yl)methoxy]phenyl]propanoate is sourced from PubChem (CID 118301818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).