acetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide

C20H30FN3O4 — CID 171991871

IUPACacetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(=O)O.CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)Cc1ccc(F)c(C)c1
InChIInChI=1S/C18H26FN3O2.C2H4O2/c1-4-21(5-2)18(24)16-10-14(20)11-22(16)17(23)9-13-6-7-15(19)12(3)8-13;1-2(3)4/h6-8,14,16H,4-5,9-11,20H2,1-3H3;1H3,(H,3,4)/t14-,16-;/m0./s1
InChIKeyVZKXFLXENILRKS-DMLYUBSXSA-N
MW395.48 g/mol
LogP1.56
Rot. Bonds5

About acetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide

acetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 171991871) has the molecular formula C20H30FN3O4 and a molecular weight of 395.48 g/mol. Its IUPAC name is acetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Nameacetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
PubChem CID171991871
Molecular FormulaC20H30FN3O4
Molecular Weight395.48 g/mol
Exact Mass395.22
IUPAC Nameacetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide
SMILESCC(=O)O.CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)Cc1ccc(F)c(C)c1
InChIInChI=1S/C18H26FN3O2.C2H4O2/c1-4-21(5-2)18(24)16-10-14(20)11-22(16)17(23)9-13-6-7-15(19)12(3)8-13;1-2(3)4/h6-8,14,16H,4-5,9-11,20H2,1-3H3;1H3,(H,3,4)/t14-,16-;/m0./s1
InChIKeyVZKXFLXENILRKS-DMLYUBSXSA-N
XLogP1.56
TPSA103.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze acetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of acetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide (CID 171991871) is acetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for acetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for acetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide is CC(=O)O.CCN(CC)C(=O)[C@@H]1C[C@H](N)CN1C(=O)Cc1ccc(F)c(C)c1.
What is the InChIKey of acetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is VZKXFLXENILRKS-DMLYUBSXSA-N. The full InChI is InChI=1S/C18H26FN3O2.C2H4O2/c1-4-21(5-2)18(24)16-10-14(20)11-22(16)17(23)9-13-6-7-15(19)12(3)8-13;1-2(3)4/h6-8,14,16H,4-5,9-11,20H2,1-3H3;1H3,(H,3,4)/t14-,16-;/m0./s1.
What are the key properties of acetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide?
acetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 395.48 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(2S,4S)-4-amino-N,N-diethyl-1-[2-(4-fluoro-3-methylphenyl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 171991871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).