1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide

C22H31N3O3 — CID 119791314

IUPAC1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)C1CCCN1C(=O)CC1CC2CCC(C1)N2
InChIInChI=1S/C22H31N3O3/c1-14-5-8-20(28-2)18(10-14)24-22(27)19-4-3-9-25(19)21(26)13-15-11-16-6-7-17(12-15)23-16/h5,8,10,15-17,19,23H,3-4,6-7,9,11-13H2,1-2H3,(H,24,27)
InChIKeyXKFZKSOKOJXBRZ-UHFFFAOYSA-N
MW385.51 g/mol
LogP2.85
Rot. Bonds5

About 1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide

1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide (PubChem CID 119791314) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
PubChem CID119791314
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
SMILESCOc1ccc(C)cc1NC(=O)C1CCCN1C(=O)CC1CC2CCC(C1)N2
InChIInChI=1S/C22H31N3O3/c1-14-5-8-20(28-2)18(10-14)24-22(27)19-4-3-9-25(19)21(26)13-15-11-16-6-7-17(12-15)23-16/h5,8,10,15-17,19,23H,3-4,6-7,9,11-13H2,1-2H3,(H,24,27)
InChIKeyXKFZKSOKOJXBRZ-UHFFFAOYSA-N
XLogP2.85
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide;hydrochloride
CID 119791313
1-[2-(2-methoxyethylamino)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 119791330
1-[2-(4-aminophenyl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 119791298
N-(2-methoxy-5-methylphenyl)-1-(piperidine-4-carbonyl)pyrrolidine-2-carboxamide
CID 119327957
tert-butyl (2R)-2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 41373974
N-(2-methoxy-5-methylphenyl)-1-(5-methyl-2H-triazole-4-carbonyl)pyrrolidine-2-carboxamide
CID 126791949
2-methylpropyl 2-[(2-methoxy-5-methylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 4317281
2-N-(2-methoxy-5-methylphenyl)-1-N-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxamide
CID 43814288
1-(2-aminopentanoyl)-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide
CID 119327963
2-(8-azabicyclo[3.2.1]octan-3-yl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119700970
N-(2-methoxy-5-methylphenyl)-1-(piperidin-4-ylmethyl)pyrrolidine-2-carboxamide
CID 119931825
methyl 1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]pyrrolidine-2-carboxylate
CID 79607684

Frequently Asked Questions

What is the IUPAC name of 1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide (CID 119791314) is 1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide is COc1ccc(C)cc1NC(=O)C1CCCN1C(=O)CC1CC2CCC(C1)N2.
What is the InChIKey of 1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide?
The InChIKey is XKFZKSOKOJXBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-14-5-8-20(28-2)18(10-14)24-22(27)19-4-3-9-25(19)21(26)13-15-11-16-6-7-17(12-15)23-16/h5,8,10,15-17,19,23H,3-4,6-7,9,11-13H2,1-2H3,(H,24,27).
What are the key properties of 1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide?
1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(8-azabicyclo[3.2.1]octan-3-yl)acetyl]-N-(2-methoxy-5-methylphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 119791314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).