N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide

C15H23FN2O2S2 — CID 128994084

IUPACN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide
SMILESCSCCC(O)C(=O)NC[C@@H]1C[C@H](F)CN1Cc1cccs1
InChIInChI=1S/C15H23FN2O2S2/c1-21-6-4-14(19)15(20)17-8-12-7-11(16)9-18(12)10-13-3-2-5-22-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3,(H,17,20)/t11-,12-,14?/m0/s1
InChIKeyCWFNNZKNBMTAFO-VHBIQUBJSA-N
MW346.49 g/mol
LogP1.89
Rot. Bonds8

About N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide

N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide (PubChem CID 128994084) has the molecular formula C15H23FN2O2S2 and a molecular weight of 346.49 g/mol. Its IUPAC name is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide
PubChem CID128994084
Molecular FormulaC15H23FN2O2S2
Molecular Weight346.49 g/mol
Exact Mass346.12
IUPAC NameN-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide
SMILESCSCCC(O)C(=O)NC[C@@H]1C[C@H](F)CN1Cc1cccs1
InChIInChI=1S/C15H23FN2O2S2/c1-21-6-4-14(19)15(20)17-8-12-7-11(16)9-18(12)10-13-3-2-5-22-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3,(H,17,20)/t11-,12-,14?/m0/s1
InChIKeyCWFNNZKNBMTAFO-VHBIQUBJSA-N
XLogP1.89
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide?
The IUPAC name of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide (CID 128994084) is N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide.
What is the SMILES notation for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide?
The canonical SMILES for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide is CSCCC(O)C(=O)NC[C@@H]1C[C@H](F)CN1Cc1cccs1.
What is the InChIKey of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide?
The InChIKey is CWFNNZKNBMTAFO-VHBIQUBJSA-N. The full InChI is InChI=1S/C15H23FN2O2S2/c1-21-6-4-14(19)15(20)17-8-12-7-11(16)9-18(12)10-13-3-2-5-22-13/h2-3,5,11-12,14,19H,4,6-10H2,1H3,(H,17,20)/t11-,12-,14?/m0/s1.
What are the key properties of N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide?
N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide has a molecular weight of 346.49 g/mol, XLogP of 1.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-4-fluoro-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]methyl]-2-hydroxy-4-methylsulfanylbutanamide is sourced from PubChem (CID 128994084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).