N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide

C13H24FN3O2S — CID 154753795

IUPACN-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide
SMILESCSC(C)CC(=O)N(C)C[C@@H]1C[C@H](F)CN1CC(N)=O
InChIInChI=1S/C13H24FN3O2S/c1-9(20-3)4-13(19)16(2)7-11-5-10(14)6-17(11)8-12(15)18/h9-11H,4-8H2,1-3H3,(H2,15,18)/t9?,10-,11-/m0/s1
InChIKeyACENSWDZWMGFAI-DVRYWGNFSA-N
MW305.42 g/mol
LogP0.48
Rot. Bonds7

About N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide

N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide (PubChem CID 154753795) has the molecular formula C13H24FN3O2S and a molecular weight of 305.42 g/mol. Its IUPAC name is N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide.

Molecular Properties

Compound NameN-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide
PubChem CID154753795
Molecular FormulaC13H24FN3O2S
Molecular Weight305.42 g/mol
Exact Mass305.16
IUPAC NameN-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide
SMILESCSC(C)CC(=O)N(C)C[C@@H]1C[C@H](F)CN1CC(N)=O
InChIInChI=1S/C13H24FN3O2S/c1-9(20-3)4-13(19)16(2)7-11-5-10(14)6-17(11)8-12(15)18/h9-11H,4-8H2,1-3H3,(H2,15,18)/t9?,10-,11-/m0/s1
InChIKeyACENSWDZWMGFAI-DVRYWGNFSA-N
XLogP0.48
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide?
The IUPAC name of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide (CID 154753795) is N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide.
What is the SMILES notation for N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide?
The canonical SMILES for N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide is CSC(C)CC(=O)N(C)C[C@@H]1C[C@H](F)CN1CC(N)=O.
What is the InChIKey of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide?
The InChIKey is ACENSWDZWMGFAI-DVRYWGNFSA-N. The full InChI is InChI=1S/C13H24FN3O2S/c1-9(20-3)4-13(19)16(2)7-11-5-10(14)6-17(11)8-12(15)18/h9-11H,4-8H2,1-3H3,(H2,15,18)/t9?,10-,11-/m0/s1.
What are the key properties of N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide?
N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide has a molecular weight of 305.42 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2S,4S)-1-(2-amino-2-oxoethyl)-4-fluoropyrrolidin-2-yl]methyl]-N-methyl-3-methylsulfanylbutanamide is sourced from PubChem (CID 154753795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).