4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline

C17H20F2N2O2 — CID 178091447

IUPAC4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline
SMILESCOc1cccc2nccc(CCN3CC[C@H](OC(F)F)C3)c12
InChIInChI=1S/C17H20F2N2O2/c1-22-15-4-2-3-14-16(15)12(5-8-20-14)6-9-21-10-7-13(11-21)23-17(18)19/h2-5,8,13,17H,6-7,9-11H2,1H3/t13-/m0/s1
InChIKeyCOPJKPQYHCDVMS-ZDUSSCGKSA-N
MW322.35 g/mol
LogP3.10
Rot. Bonds6

About 4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline

4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline (PubChem CID 178091447) has the molecular formula C17H20F2N2O2 and a molecular weight of 322.35 g/mol. Its IUPAC name is 4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline.

Molecular Properties

Compound Name4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline
PubChem CID178091447
Molecular FormulaC17H20F2N2O2
Molecular Weight322.35 g/mol
Exact Mass322.15
IUPAC Name4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline
SMILESCOc1cccc2nccc(CCN3CC[C@H](OC(F)F)C3)c12
InChIInChI=1S/C17H20F2N2O2/c1-22-15-4-2-3-14-16(15)12(5-8-20-14)6-9-21-10-7-13(11-21)23-17(18)19/h2-5,8,13,17H,6-7,9-11H2,1H3/t13-/m0/s1
InChIKeyCOPJKPQYHCDVMS-ZDUSSCGKSA-N
XLogP3.10
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline?
The IUPAC name of 4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline (CID 178091447) is 4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline.
What is the SMILES notation for 4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline?
The canonical SMILES for 4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline is COc1cccc2nccc(CCN3CC[C@H](OC(F)F)C3)c12.
What is the InChIKey of 4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline?
The InChIKey is COPJKPQYHCDVMS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H20F2N2O2/c1-22-15-4-2-3-14-16(15)12(5-8-20-14)6-9-21-10-7-13(11-21)23-17(18)19/h2-5,8,13,17H,6-7,9-11H2,1H3/t13-/m0/s1.
What are the key properties of 4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline?
4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline has a molecular weight of 322.35 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3S)-3-(difluoromethoxy)pyrrolidin-1-yl]ethyl]-5-methoxyquinoline is sourced from PubChem (CID 178091447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).