(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid

C15H23FN4O3 — CID 87941002

IUPAC(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid
SMILESCCc1cnc(CC)c(N[C@@H]2CN(C(=O)O)C[C@@H]2OCCF)n1
InChIInChI=1S/C15H23FN4O3/c1-3-10-7-17-11(4-2)14(18-10)19-12-8-20(15(21)22)9-13(12)23-6-5-16/h7,12-13H,3-6,8-9H2,1-2H3,(H,18,19)(H,21,22)/t12-,13+/m1/s1
InChIKeyBAPBVODCHHDECA-OLZOCXBDSA-N
MW326.37 g/mol
LogP1.73
Rot. Bonds7

About (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid

(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid (PubChem CID 87941002) has the molecular formula C15H23FN4O3 and a molecular weight of 326.37 g/mol. Its IUPAC name is (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid
PubChem CID87941002
Molecular FormulaC15H23FN4O3
Molecular Weight326.37 g/mol
Exact Mass326.18
IUPAC Name(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid
SMILESCCc1cnc(CC)c(N[C@@H]2CN(C(=O)O)C[C@@H]2OCCF)n1
InChIInChI=1S/C15H23FN4O3/c1-3-10-7-17-11(4-2)14(18-10)19-12-8-20(15(21)22)9-13(12)23-6-5-16/h7,12-13H,3-6,8-9H2,1-2H3,(H,18,19)(H,21,22)/t12-,13+/m1/s1
InChIKeyBAPBVODCHHDECA-OLZOCXBDSA-N
XLogP1.73
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid 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 (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid (CID 87941002) is (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid is CCc1cnc(CC)c(N[C@@H]2CN(C(=O)O)C[C@@H]2OCCF)n1.
What is the InChIKey of (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid?
The InChIKey is BAPBVODCHHDECA-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H23FN4O3/c1-3-10-7-17-11(4-2)14(18-10)19-12-8-20(15(21)22)9-13(12)23-6-5-16/h7,12-13H,3-6,8-9H2,1-2H3,(H,18,19)(H,21,22)/t12-,13+/m1/s1.
What are the key properties of (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid?
(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 1.73, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87941002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).