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

C14H22F2N4O2 — CID 125417535

IUPAC(2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol
SMILESCn1ccnc1CN[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O
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/t10-,11-,13+/m0/s1
InChIKeyZQTISVCKARCYDW-GMXVVIOVSA-N
MW316.35 g/mol
LogP-0.02
Rot. Bonds5

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

(2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol (PubChem CID 125417535) has the molecular formula C14H22F2N4O2 and a molecular weight of 316.35 g/mol. Its IUPAC name is (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol.

Molecular Properties

Compound Name(2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol
PubChem CID125417535
Molecular FormulaC14H22F2N4O2
Molecular Weight316.35 g/mol
Exact Mass316.17
IUPAC Name(2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol
SMILESCn1ccnc1CN[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O
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/t10-,11-,13+/m0/s1
InChIKeyZQTISVCKARCYDW-GMXVVIOVSA-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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Related Compounds

(2S,3R,4S)-4-[(1-methylimidazol-2-yl)methylamino]-2-[(4-methylpiperazin-1-yl)methyl]oxolan-3-ol
CID 125417665
N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]-3,3-dimethylbutanamide
CID 75536529
4-fluoro-N-[[(2R,3S,4R)-3-hydroxy-4-[(1-methylimidazol-2-yl)methylamino]oxolan-2-yl]methyl]benzamide
CID 75536647
N-[(3S,4R,5S)-5-[(4,4-difluoropiperidin-1-yl)methyl]-4-hydroxyoxolan-3-yl]acetamide
CID 125417158
N-[(1-methylimidazol-2-yl)methyl]cyclobutanamine
CID 62415731
N-[(1-methylimidazol-2-yl)methyl]-2-propan-2-ylcyclohexan-1-amine
CID 78928226
4-amino-2-[(4,4-difluoropiperidin-1-yl)methyl]oxolan-3-ol
CID 162799271
2,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]cyclohexan-1-amine
CID 43088207
(3R)-3-fluoro-3-methyl-1-[(1-methylimidazol-2-yl)methyl]piperidine
CID 129488138
2-ethyl-N-[(1-methylimidazol-2-yl)methyl]cyclohexan-1-amine
CID 61466819
N-[(1-methylimidazol-2-yl)methyl]-2-propylcyclopropan-1-amine;hydrochloride
CID 115664709
1-tert-butyl-N-[(1-methylimidazol-2-yl)methyl]piperidin-4-amine
CID 62351182

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol?
The IUPAC name of (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol (CID 125417535) is (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol.
What is the SMILES notation for (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol?
The canonical SMILES for (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol is Cn1ccnc1CN[C@H]1CO[C@@H](CN2CCC(F)(F)C2)[C@@H]1O.
What is the InChIKey of (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol?
The InChIKey is ZQTISVCKARCYDW-GMXVVIOVSA-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/t10-,11-,13+/m0/s1.
What are the key properties of (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol?
(2S,3R,4S)-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 (2S,3R,4S)-2-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-[(1-methylimidazol-2-yl)methylamino]oxolan-3-ol is sourced from PubChem (CID 125417535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).