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

C16H25FN4O3 — CID 58583295

IUPACmethyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
SMILESCCc1cnc(CC)c(N[C@@H]2CN(C(=O)OC)C[C@@H]2OCCF)n1
InChIInChI=1S/C16H25FN4O3/c1-4-11-8-18-12(5-2)15(19-11)20-13-9-21(16(22)23-3)10-14(13)24-7-6-17/h8,13-14H,4-7,9-10H2,1-3H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyFUMNGSIURKFIOW-KGLIPLIRSA-N
MW340.40 g/mol
LogP1.82
Rot. Bonds7

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

methyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate (PubChem CID 58583295) has the molecular formula C16H25FN4O3 and a molecular weight of 340.40 g/mol. Its IUPAC name is methyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
PubChem CID58583295
Molecular FormulaC16H25FN4O3
Molecular Weight340.40 g/mol
Exact Mass340.19
IUPAC Namemethyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
SMILESCCc1cnc(CC)c(N[C@@H]2CN(C(=O)OC)C[C@@H]2OCCF)n1
InChIInChI=1S/C16H25FN4O3/c1-4-11-8-18-12(5-2)15(19-11)20-13-9-21(16(22)23-3)10-14(13)24-7-6-17/h8,13-14H,4-7,9-10H2,1-3H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyFUMNGSIURKFIOW-KGLIPLIRSA-N
XLogP1.82
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3,6-diethyl-N-[(3R,4S)-4-(2-fluoroethoxy)pyrrolidin-3-yl]pyrazin-2-amine
CID 58583357
methyl (3R,4S)-3-[(5-bromo-3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
CID 58583394
(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)-2-methylpyrrolidine-1-carboxylic acid
CID 87940241
3,6-diethyl-N-[(3R,4R)-4-(2-fluoroethoxy)pyrrolidin-3-yl]pyrazin-2-amine
CID 87940409
(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylic acid
CID 87941002
tert-butyl (3R)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
CID 151272606
tert-butyl (3S)-3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
CID 156310818
Tert-butyl 3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175109654
tert-butyl (5R,6S)-2,2-difluoro-6-methyl-5-[[[3-methyl-5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholine-4-carboxylate
CID 176181636
tert-butyl (5R,6S)-2,2-difluoro-6-methyl-5-[[[5-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholine-4-carboxylate
CID 176181671
tert-butyl (5R,6S)-2,2-difluoro-6-methyl-5-[[[6-(trifluoromethyl)pyrazin-2-yl]amino]methyl]morpholine-4-carboxylate
CID 176181697
tert-butyl (5R,6S)-5-[[[5-(difluoromethyl)pyrazin-2-yl]amino]methyl]-2,2-difluoro-6-methylmorpholine-4-carboxylate
CID 176181848

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate (CID 58583295) is methyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (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)OC)C[C@@H]2OCCF)n1.
What is the InChIKey of methyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
The InChIKey is FUMNGSIURKFIOW-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H25FN4O3/c1-4-11-8-18-12(5-2)15(19-11)20-13-9-21(16(22)23-3)10-14(13)24-7-6-17/h8,13-14H,4-7,9-10H2,1-3H3,(H,19,20)/t13-,14+/m1/s1.
What are the key properties of methyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate?
methyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate has a molecular weight of 340.40 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate is sourced from PubChem (CID 58583295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).