(3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine

C15H23FN2OS — CID 124881251

IUPAC(3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)[C@H]1CCOC1
InChIInChI=1S/C15H23FN2OS/c1-17(13-4-5-19-11-13)9-14-7-12(16)8-18(14)10-15-3-2-6-20-15/h2-3,6,12-14H,4-5,7-11H2,1H3/t12-,13-,14-/m0/s1
InChIKeyQTZSGGDEOTXYSB-IHRRRGAJSA-N
MW298.43 g/mol
LogP2.38
Rot. Bonds5

About (3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine

(3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine (PubChem CID 124881251) has the molecular formula C15H23FN2OS and a molecular weight of 298.43 g/mol. Its IUPAC name is (3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine
PubChem CID124881251
Molecular FormulaC15H23FN2OS
Molecular Weight298.43 g/mol
Exact Mass298.15
IUPAC Name(3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine
SMILESCN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)[C@H]1CCOC1
InChIInChI=1S/C15H23FN2OS/c1-17(13-4-5-19-11-13)9-14-7-12(16)8-18(14)10-15-3-2-6-20-15/h2-3,6,12-14H,4-5,7-11H2,1H3/t12-,13-,14-/m0/s1
InChIKeyQTZSGGDEOTXYSB-IHRRRGAJSA-N
XLogP2.38
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine?
The IUPAC name of (3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine (CID 124881251) is (3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine.
What is the SMILES notation for (3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine?
The canonical SMILES for (3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine is CN(C[C@@H]1C[C@H](F)CN1Cc1cccs1)[C@H]1CCOC1.
What is the InChIKey of (3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine?
The InChIKey is QTZSGGDEOTXYSB-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H23FN2OS/c1-17(13-4-5-19-11-13)9-14-7-12(16)8-18(14)10-15-3-2-6-20-15/h2-3,6,12-14H,4-5,7-11H2,1H3/t12-,13-,14-/m0/s1.
What are the key properties of (3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine?
(3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine has a molecular weight of 298.43 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-N-methyloxolan-3-amine is sourced from PubChem (CID 124881251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).