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

C22H29FN4O3 — CID 58583490

IUPACbenzyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
SMILESCCc1cnc(CC)c(N[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2OCCF)n1
InChIInChI=1S/C22H29FN4O3/c1-3-17-12-24-18(4-2)21(25-17)26-19-13-27(14-20(19)29-11-10-23)22(28)30-15-16-8-6-5-7-9-16/h5-9,12,19-20H,3-4,10-11,13-15H2,1-2H3,(H,25,26)/t19-,20+/m1/s1
InChIKeyJIYKHZZOKHQEPR-UXHICEINSA-N
MW416.50 g/mol
LogP3.39
Rot. Bonds9

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

benzyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate (PubChem CID 58583490) has the molecular formula C22H29FN4O3 and a molecular weight of 416.50 g/mol. Its IUPAC name is benzyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
PubChem CID58583490
Molecular FormulaC22H29FN4O3
Molecular Weight416.50 g/mol
Exact Mass416.22
IUPAC Namebenzyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
SMILESCCc1cnc(CC)c(N[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2OCCF)n1
InChIInChI=1S/C22H29FN4O3/c1-3-17-12-24-18(4-2)21(25-17)26-19-13-27(14-20(19)29-11-10-23)22(28)30-15-16-8-6-5-7-9-16/h5-9,12,19-20H,3-4,10-11,13-15H2,1-2H3,(H,25,26)/t19-,20+/m1/s1
InChIKeyJIYKHZZOKHQEPR-UXHICEINSA-N
XLogP3.39
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate (CID 58583490) is benzyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate is CCc1cnc(CC)c(N[C@@H]2CN(C(=O)OCc3ccccc3)C[C@@H]2OCCF)n1.
What is the InChIKey of benzyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
The InChIKey is JIYKHZZOKHQEPR-UXHICEINSA-N. The full InChI is InChI=1S/C22H29FN4O3/c1-3-17-12-24-18(4-2)21(25-17)26-19-13-27(14-20(19)29-11-10-23)22(28)30-15-16-8-6-5-7-9-16/h5-9,12,19-20H,3-4,10-11,13-15H2,1-2H3,(H,25,26)/t19-,20+/m1/s1.
What are the key properties of benzyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
benzyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate has a molecular weight of 416.50 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58583490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).