[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone

C18H23N3O2 — CID 119412128

IUPAC[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)N3CC[C@@H](N)C3)c2C)cc1
InChIInChI=1S/C18H23N3O2/c1-12-10-17(18(22)20-9-8-14(19)11-20)13(2)21(12)15-4-6-16(23-3)7-5-15/h4-7,10,14H,8-9,11,19H2,1-3H3/t14-/m1/s1
InChIKeyGMKUSLYIICNSEZ-CQSZACIVSA-N
MW313.40 g/mol
LogP2.28
Rot. Bonds3

About [(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone

[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone (PubChem CID 119412128) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
PubChem CID119412128
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCOc1ccc(-n2c(C)cc(C(=O)N3CC[C@@H](N)C3)c2C)cc1
InChIInChI=1S/C18H23N3O2/c1-12-10-17(18(22)20-9-8-14(19)11-20)13(2)21(12)15-4-6-16(23-3)7-5-15/h4-7,10,14H,8-9,11,19H2,1-3H3/t14-/m1/s1
InChIKeyGMKUSLYIICNSEZ-CQSZACIVSA-N
XLogP2.28
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

(4-aminopiperidin-1-yl)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119375625
[(3R)-3-hydroxypyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 111561461
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119541169
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119638007
[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119545610
[3-(1-aminoethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119595513
[(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone
CID 124574472
[(3R)-3-aminopyrrolidin-1-yl]-(2-bromo-5-methoxyphenyl)methanone
CID 81468954
(2S)-4-[1-(4-methoxyphenyl)-2,5-dimethylpyrrole-3-carbonyl]morpholine-2-carboxylic acid
CID 125120584
(4-aminopiperidin-1-yl)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 119372805
[(3R)-3-aminopyrrolidin-1-yl]-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methanone
CID 119413144
[(3R)-3-aminopyrrolidin-1-yl]-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methanone;hydrochloride
CID 119413143

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The IUPAC name of [(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone (CID 119412128) is [(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone.
What is the SMILES notation for [(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The canonical SMILES for [(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone is COc1ccc(-n2c(C)cc(C(=O)N3CC[C@@H](N)C3)c2C)cc1.
What is the InChIKey of [(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone?
The InChIKey is GMKUSLYIICNSEZ-CQSZACIVSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12-10-17(18(22)20-9-8-14(19)11-20)13(2)21(12)15-4-6-16(23-3)7-5-15/h4-7,10,14H,8-9,11,19H2,1-3H3/t14-/m1/s1.
What are the key properties of [(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone?
[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone has a molecular weight of 313.40 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone is sourced from PubChem (CID 119412128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).