[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

C20H23N3O5 — CID 9199739

IUPAC[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)COC(=O)c2cnc(C)cn2)c1
InChIInChI=1S/C20H23N3O5/c1-13-10-22-16(11-21-13)20(25)28-12-19(24)23-8-4-5-17(23)15-9-14(26-2)6-7-18(15)27-3/h6-7,9-11,17H,4-5,8,12H2,1-3H3/t17-/m0/s1
InChIKeyLOZPAPZPRDFGFG-KRWDZBQOSA-N
MW385.42 g/mol
LogP2.32
Rot. Bonds6

About [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate

[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 9199739) has the molecular formula C20H23N3O5 and a molecular weight of 385.42 g/mol. Its IUPAC name is [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID9199739
Molecular FormulaC20H23N3O5
Molecular Weight385.42 g/mol
Exact Mass385.16
IUPAC Name[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCOc1ccc(OC)c([C@@H]2CCCN2C(=O)COC(=O)c2cnc(C)cn2)c1
InChIInChI=1S/C20H23N3O5/c1-13-10-22-16(11-21-13)20(25)28-12-19(24)23-8-4-5-17(23)15-9-14(26-2)6-7-18(15)27-3/h6-7,9-11,17H,4-5,8,12H2,1-3H3/t17-/m0/s1
InChIKeyLOZPAPZPRDFGFG-KRWDZBQOSA-N
XLogP2.32
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013679
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492463
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8840927
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-iodophenoxy)ethanone
CID 55388722
[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847124
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8847120
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 9201296
methyl 3-bromo-4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzoate
CID 55562063
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 46636703
N-[4-[2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 17470320
1-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 9194213
2-[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]benzaldehyde
CID 9009568

Frequently Asked Questions

What is the IUPAC name of [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 9199739) is [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is COc1ccc(OC)c([C@@H]2CCCN2C(=O)COC(=O)c2cnc(C)cn2)c1.
What is the InChIKey of [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is LOZPAPZPRDFGFG-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23N3O5/c1-13-10-22-16(11-21-13)20(25)28-12-19(24)23-8-4-5-17(23)15-9-14(26-2)6-7-18(15)27-3/h6-7,9-11,17H,4-5,8,12H2,1-3H3/t17-/m0/s1.
What are the key properties of [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 385.42 g/mol, XLogP of 2.32, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 9199739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).