2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol

C14H22F2N4O2 — CID 163051603

IUPAC2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol
SMILESCn1ccnc1CNC1COC(CN2CCC(F)(F)C2)C1O
InChIInChI=1S/C14H22F2N4O2/c1-19-5-3-17-12(19)6-18-10-8-22-11(13(10)21)7-20-4-2-14(15,16)9-20/h3,5,10-11,13,18,21H,2,4,6-9H2,1H3
InChIKeyZQTISVCKARCYDW-UHFFFAOYSA-N
MW316.35 g/mol
LogP-0.02
Rot. Bonds5

About 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol

2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol (PubChem CID 163051603) has the molecular formula C14H22F2N4O2 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol.

Molecular Properties

Compound Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol
PubChem CID163051603
Molecular FormulaC14H22F2N4O2
Molecular Weight316.35 g/mol
Exact Mass316.17
IUPAC Name2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol
SMILESCn1ccnc1CNC1COC(CN2CCC(F)(F)C2)C1O
InChIInChI=1S/C14H22F2N4O2/c1-19-5-3-17-12(19)6-18-10-8-22-11(13(10)21)7-20-4-2-14(15,16)9-20/h3,5,10-11,13,18,21H,2,4,6-9H2,1H3
InChIKeyZQTISVCKARCYDW-UHFFFAOYSA-N
XLogP-0.02
TPSA62.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 5-0.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol?
The IUPAC name of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol (CID 163051603) is 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol.
What is the SMILES notation for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol?
The canonical SMILES for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol is Cn1ccnc1CNC1COC(CN2CCC(F)(F)C2)C1O.
What is the InChIKey of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol?
The InChIKey is ZQTISVCKARCYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N4O2/c1-19-5-3-17-12(19)6-18-10-8-22-11(13(10)21)7-20-4-2-14(15,16)9-20/h3,5,10-11,13,18,21H,2,4,6-9H2,1H3.
What are the key properties of 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol?
2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol has a molecular weight of 316.35 g/mol, XLogP of -0.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol is sourced from PubChem (CID 163051603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).