methyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate

C19H22N4O3 — CID 146375024

IUPACmethyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(-c2ccc(N3CC[C@H](NC(C)=O)C3)c(C)c2)n1
InChIInChI=1S/C19H22N4O3/c1-12-8-14(16-9-20-10-17(22-16)19(25)26-3)4-5-18(12)23-7-6-15(11-23)21-13(2)24/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyFSHRFLYESKNJQN-HNNXBMFYSA-N
MW354.41 g/mol
LogP1.95
Rot. Bonds4

About methyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate

methyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate (PubChem CID 146375024) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is methyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate
PubChem CID146375024
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Namemethyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(-c2ccc(N3CC[C@H](NC(C)=O)C3)c(C)c2)n1
InChIInChI=1S/C19H22N4O3/c1-12-8-14(16-9-20-10-17(22-16)19(25)26-3)4-5-18(12)23-7-6-15(11-23)21-13(2)24/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,21,24)/t15-/m0/s1
InChIKeyFSHRFLYESKNJQN-HNNXBMFYSA-N
XLogP1.95
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylic acid
CID 146346965
methyl 5-(3-acetamidopyrrolidin-1-yl)pyrazine-2-carboxylate
CID 114059854
methyl 6-[3-methyl-4-(trifluoromethoxy)phenyl]pyrazine-2-carboxylate
CID 146347015
4-(3-acetamidopyrrolidin-1-yl)pyridine-3-carboxylic acid
CID 113402381
2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
CID 113402594
N-[(3S)-1-(6-methyl-2-phenylpyrimidin-4-yl)pyrrolidin-3-yl]acetamide
CID 95127459
methyl 6-(3-methoxyphenyl)pyrazine-2-carboxylate
CID 167450731
4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
CID 114062309
N-[(3R)-1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[3-(4-fluorophenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;N-[(3R)-1-[3-(4-methoxy-3-methylphenyl)-2,6-dimethylimidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide;methyl 4-[8-[(3R)-3-acetamidopyrrolidin-1-yl]-2,6-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-methylbenzoate
CID 159571383
N-[1-[2,6-dimethyl-3-(3,4,5-trimethoxyphenyl)imidazo[1,2-b]pyridazin-8-yl]pyrrolidin-3-yl]acetamide
CID 142400791
N-[(3R)-1-[3-[6-(dimethylamino)pyrazin-2-yl]benzoyl]pyrrolidin-3-yl]acetamide
CID 125445185
N-[1-(6-methylpyrazin-2-yl)piperidin-3-yl]acetamide
CID 171327953

Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate?
The IUPAC name of methyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate (CID 146375024) is methyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate is COC(=O)c1cncc(-c2ccc(N3CC[C@H](NC(C)=O)C3)c(C)c2)n1.
What is the InChIKey of methyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate?
The InChIKey is FSHRFLYESKNJQN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N4O3/c1-12-8-14(16-9-20-10-17(22-16)19(25)26-3)4-5-18(12)23-7-6-15(11-23)21-13(2)24/h4-5,8-10,15H,6-7,11H2,1-3H3,(H,21,24)/t15-/m0/s1.
What are the key properties of methyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate?
methyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate has a molecular weight of 354.41 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[(3S)-3-acetamidopyrrolidin-1-yl]-3-methylphenyl]pyrazine-2-carboxylate is sourced from PubChem (CID 146375024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).