[3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol

C16H25FN2O2S — CID 128974310

IUPAC[3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)CC1(CO)COC1
InChIInChI=1S/C16H25FN2O2S/c1-18(9-16(10-20)11-21-12-16)7-14-5-13(17)6-19(14)8-15-3-2-4-22-15/h2-4,13-14,20H,5-12H2,1H3/t13-,14-/m0/s1
InChIKeyCOFDZPLCKRDAMB-KBPBESRZSA-N
MW328.45 g/mol
LogP1.60
Rot. Bonds7

About [3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol

[3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol (PubChem CID 128974310) has the molecular formula C16H25FN2O2S and a molecular weight of 328.45 g/mol. Its IUPAC name is [3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol
PubChem CID128974310
Molecular FormulaC16H25FN2O2S
Molecular Weight328.45 g/mol
Exact Mass328.16
IUPAC Name[3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)CC1(CO)COC1
InChIInChI=1S/C16H25FN2O2S/c1-18(9-16(10-20)11-21-12-16)7-14-5-13(17)6-19(14)8-15-3-2-4-22-15/h2-4,13-14,20H,5-12H2,1H3/t13-,14-/m0/s1
InChIKeyCOFDZPLCKRDAMB-KBPBESRZSA-N
XLogP1.60
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[[(2S,4S)-4-fluoro-1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol
CID 128994779
5-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]-1,3-thiazol-2-amine
CID 120905352
1-[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-N-methylmethanamine
CID 119030851
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
CID 128972408
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyl-2-(tetrazol-1-yl)acetamide
CID 128973042
[3-[[methyl(thiophen-2-yl)amino]methyl]oxetan-3-yl]methanol
CID 115248861
5-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methylamino]pyrazine-2-carboxylic acid
CID 122055535
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-4-methoxycyclohexan-1-amine
CID 128990772
(3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]oxan-3-amine
CID 129330295
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-1,3-thiazole-4-carboxamide
CID 129006478
[3-[[benzyl(methyl)amino]methyl]oxetan-3-yl]methanol
CID 111976476
[3-[[oxolan-2-ylmethyl(thiophen-2-ylmethyl)amino]methyl]oxetan-3-yl]methanol
CID 111976537

Frequently Asked Questions

What is the IUPAC name of [3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol?
The IUPAC name of [3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol (CID 128974310) is [3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol?
The canonical SMILES for [3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol is CN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)CC1(CO)COC1.
What is the InChIKey of [3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol?
The InChIKey is COFDZPLCKRDAMB-KBPBESRZSA-N. The full InChI is InChI=1S/C16H25FN2O2S/c1-18(9-16(10-20)11-21-12-16)7-14-5-13(17)6-19(14)8-15-3-2-4-22-15/h2-4,13-14,20H,5-12H2,1H3/t13-,14-/m0/s1.
What are the key properties of [3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol?
[3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol has a molecular weight of 328.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl-methylamino]methyl]oxetan-3-yl]methanol is sourced from PubChem (CID 128974310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).