(2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

C17H22FN3O3 — CID 44560157

IUPAC(2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOc1ccc(CCNCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1OC
InChIInChI=1S/C17H22FN3O3/c1-23-15-4-3-12(7-16(15)24-2)5-6-20-10-17(22)21-11-13(18)8-14(21)9-19/h3-4,7,13-14,20H,5-6,8,10-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyDOUNOGSCSVQUSN-KBPBESRZSA-N
MW335.38 g/mol
LogP1.30
Rot. Bonds7

About (2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile

(2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (PubChem CID 44560157) has the molecular formula C17H22FN3O3 and a molecular weight of 335.38 g/mol. Its IUPAC name is (2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
PubChem CID44560157
Molecular FormulaC17H22FN3O3
Molecular Weight335.38 g/mol
Exact Mass335.16
IUPAC Name(2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile
SMILESCOc1ccc(CCNCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1OC
InChIInChI=1S/C17H22FN3O3/c1-23-15-4-3-12(7-16(15)24-2)5-6-20-10-17(22)21-11-13(18)8-14(21)9-19/h3-4,7,13-14,20H,5-6,8,10-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyDOUNOGSCSVQUSN-KBPBESRZSA-N
XLogP1.30
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile 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 (2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The IUPAC name of (2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile (CID 44560157) is (2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The canonical SMILES for (2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is COc1ccc(CCNCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1OC.
What is the InChIKey of (2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
The InChIKey is DOUNOGSCSVQUSN-KBPBESRZSA-N. The full InChI is InChI=1S/C17H22FN3O3/c1-23-15-4-3-12(7-16(15)24-2)5-6-20-10-17(22)21-11-13(18)8-14(21)9-19/h3-4,7,13-14,20H,5-6,8,10-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of (2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile?
(2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile has a molecular weight of 335.38 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[2-[2-(3,4-dimethoxyphenyl)ethylamino]acetyl]-4-fluoropyrrolidine-2-carbonitrile is sourced from PubChem (CID 44560157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).