[(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone

C19H23N3O3 — CID 124574472

IUPAC[(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CC[C@H](N)C2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H23N3O3/c1-12-9-16(19(23)21-6-5-14(20)11-21)13(2)22(12)15-3-4-17-18(10-15)25-8-7-24-17/h3-4,9-10,14H,5-8,11,20H2,1-2H3/t14-/m0/s1
InChIKeyFCONVHWILWMALV-AWEZNQCLSA-N
MW341.41 g/mol
LogP2.04
Rot. Bonds2

About [(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone

[(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone (PubChem CID 124574472) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is [(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone
PubChem CID124574472
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Name[(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone
SMILESCc1cc(C(=O)N2CC[C@H](N)C2)c(C)n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H23N3O3/c1-12-9-16(19(23)21-6-5-14(20)11-21)13(2)22(12)15-3-4-17-18(10-15)25-8-7-24-17/h3-4,9-10,14H,5-8,11,20H2,1-2H3/t14-/m0/s1
InChIKeyFCONVHWILWMALV-AWEZNQCLSA-N
XLogP2.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone
CID 119412128
[(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
[(3R)-3-aminopyrrolidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone;hydrochloride
CID 71643745
[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]methanone
CID 86973949
(4-aminopiperidin-1-yl)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methanone
CID 119372805
[(3R)-3-aminopyrrolidin-1-yl]-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanone
CID 119412148
(4-aminopiperidin-1-yl)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methanone;hydrochloride
CID 119375625
[(3S)-3-aminopyrrolidin-1-yl]-[2,5-dimethyl-1-(oxolan-3-yl)pyrrol-3-yl]methanone
CID 154783710
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethyl-N-propylpyrrole-3-carboxamide
CID 35561848
4-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-2-one
CID 119410414
methyl 2-[(3S)-4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrole-3-carbonyl]thiomorpholin-3-yl]acetate
CID 99810339

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone?
The IUPAC name of [(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone (CID 124574472) is [(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone.
What is the SMILES notation for [(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone?
The canonical SMILES for [(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone is Cc1cc(C(=O)N2CC[C@H](N)C2)c(C)n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of [(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone?
The InChIKey is FCONVHWILWMALV-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-12-9-16(19(23)21-6-5-14(20)11-21)13(2)22(12)15-3-4-17-18(10-15)25-8-7-24-17/h3-4,9-10,14H,5-8,11,20H2,1-2H3/t14-/m0/s1.
What are the key properties of [(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone?
[(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone has a molecular weight of 341.41 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-aminopyrrolidin-1-yl]-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]methanone is sourced from PubChem (CID 124574472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).