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

C16H25FN4O3 — CID 87940241

IUPAC(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid
SMILESCCc1cnc(CC)c(N[C@@H]2C(C)N(C(=O)O)C[C@@H]2OCCF)n1
InChIInChI=1S/C16H25FN4O3/c1-4-11-8-18-12(5-2)15(19-11)20-14-10(3)21(16(22)23)9-13(14)24-7-6-17/h8,10,13-14H,4-7,9H2,1-3H3,(H,19,20)(H,22,23)/t10?,13-,14+/m0/s1
InChIKeyWJQWYWKEKFPXNF-INPHSSGZSA-N
MW340.40 g/mol
LogP2.12
Rot. Bonds7

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

(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid (PubChem CID 87940241) has the molecular formula C16H25FN4O3 and a molecular weight of 340.40 g/mol. Its IUPAC name is (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid
PubChem CID87940241
Molecular FormulaC16H25FN4O3
Molecular Weight340.40 g/mol
Exact Mass340.19
IUPAC Name(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid
SMILESCCc1cnc(CC)c(N[C@@H]2C(C)N(C(=O)O)C[C@@H]2OCCF)n1
InChIInChI=1S/C16H25FN4O3/c1-4-11-8-18-12(5-2)15(19-11)20-14-10(3)21(16(22)23)9-13(14)24-7-6-17/h8,10,13-14H,4-7,9H2,1-3H3,(H,19,20)(H,22,23)/t10?,13-,14+/m0/s1
InChIKeyWJQWYWKEKFPXNF-INPHSSGZSA-N
XLogP2.12
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid?
The IUPAC name of (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid (CID 87940241) is (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid is CCc1cnc(CC)c(N[C@@H]2C(C)N(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)-2-methylpyrrolidine-1-carboxylic acid?
The InChIKey is WJQWYWKEKFPXNF-INPHSSGZSA-N. The full InChI is InChI=1S/C16H25FN4O3/c1-4-11-8-18-12(5-2)15(19-11)20-14-10(3)21(16(22)23)9-13(14)24-7-6-17/h8,10,13-14H,4-7,9H2,1-3H3,(H,19,20)(H,22,23)/t10?,13-,14+/m0/s1.
What are the key properties of (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid?
(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid has a molecular weight of 340.40 g/mol, XLogP of 2.12, 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)-2-methylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 87940241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).