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

C15H23FN2OS — CID 129330295

IUPAC(3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]oxan-3-amine
SMILESF[C@H]1C[C@@H](CN[C@H]2CCCOC2)N(Cc2cccs2)C1
InChIInChI=1S/C15H23FN2OS/c16-12-7-14(8-17-13-3-1-5-19-11-13)18(9-12)10-15-4-2-6-20-15/h2,4,6,12-14,17H,1,3,5,7-11H2/t12-,13-,14-/m0/s1
InChIKeyAKFVHTXQBROCFU-IHRRRGAJSA-N
MW298.43 g/mol
LogP2.43
Rot. Bonds5

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

(3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]oxan-3-amine (PubChem CID 129330295) 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]oxan-3-amine.

Molecular Properties

Compound Name(3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]oxan-3-amine
PubChem CID129330295
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]oxan-3-amine
SMILESF[C@H]1C[C@@H](CN[C@H]2CCCOC2)N(Cc2cccs2)C1
InChIInChI=1S/C15H23FN2OS/c16-12-7-14(8-17-13-3-1-5-19-11-13)18(9-12)10-15-4-2-6-20-15/h2,4,6,12-14,17H,1,3,5,7-11H2/t12-,13-,14-/m0/s1
InChIKeyAKFVHTXQBROCFU-IHRRRGAJSA-N
XLogP2.43
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
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]oxan-3-amine?
The IUPAC name of (3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]oxan-3-amine (CID 129330295) is (3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]oxan-3-amine.
What is the SMILES notation for (3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]oxan-3-amine?
The canonical SMILES for (3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]oxan-3-amine is F[C@H]1C[C@@H](CN[C@H]2CCCOC2)N(Cc2cccs2)C1.
What is the InChIKey of (3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]oxan-3-amine?
The InChIKey is AKFVHTXQBROCFU-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H23FN2OS/c16-12-7-14(8-17-13-3-1-5-19-11-13)18(9-12)10-15-4-2-6-20-15/h2,4,6,12-14,17H,1,3,5,7-11H2/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]oxan-3-amine?
(3S)-N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]oxan-3-amine has a molecular weight of 298.43 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 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]oxan-3-amine is sourced from PubChem (CID 129330295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).