1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one

C19H26N2O3 — CID 98188578

IUPAC1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one
SMILESCOc1cc(C)ccc1OCCC(=O)N1CC[C@@H](N2CC=CC2)C1
InChIInChI=1S/C19H26N2O3/c1-15-5-6-17(18(13-15)23-2)24-12-8-19(22)21-11-7-16(14-21)20-9-3-4-10-20/h3-6,13,16H,7-12,14H2,1-2H3/t16-/m1/s1
InChIKeyKLDHODKDQXKJHC-MRXNPFEDSA-N
MW330.43 g/mol
LogP2.25
Rot. Bonds6

About 1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one

1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one (PubChem CID 98188578) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is 1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one
PubChem CID98188578
Molecular FormulaC19H26N2O3
Molecular Weight330.43 g/mol
Exact Mass330.19
IUPAC Name1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one
SMILESCOc1cc(C)ccc1OCCC(=O)N1CC[C@@H](N2CC=CC2)C1
InChIInChI=1S/C19H26N2O3/c1-15-5-6-17(18(13-15)23-2)24-12-8-19(22)21-11-7-16(14-21)20-9-3-4-10-20/h3-6,13,16H,7-12,14H2,1-2H3/t16-/m1/s1
InChIKeyKLDHODKDQXKJHC-MRXNPFEDSA-N
XLogP2.25
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 119538684
3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one
CID 125146147
3-(2-methoxy-4-methylphenoxy)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119538683
3-(2-methoxy-4-methylphenoxy)-1-[(3R)-3-(1,2,4-triazol-1-yl)piperidin-1-yl]propan-1-one
CID 95736648
1-[(3S)-3-aminopyrrolidin-1-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 124588581
3-(2-methoxy-4-methylphenoxy)-1-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]propan-1-one
CID 86852707
1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-3-(2,4-dimethylphenoxy)propan-1-one
CID 124611665
2-(2-methoxy-4-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 78765268
3-(2-methoxy-4-methylphenoxy)-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 86881664
3-(2-bromo-4-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119563431
1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 45427087
1-[3-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 45426975

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one?
The IUPAC name of 1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one (CID 98188578) is 1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one is COc1cc(C)ccc1OCCC(=O)N1CC[C@@H](N2CC=CC2)C1.
What is the InChIKey of 1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one?
The InChIKey is KLDHODKDQXKJHC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-15-5-6-17(18(13-15)23-2)24-12-8-19(22)21-11-7-16(14-21)20-9-3-4-10-20/h3-6,13,16H,7-12,14H2,1-2H3/t16-/m1/s1.
What are the key properties of 1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one?
1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one has a molecular weight of 330.43 g/mol, XLogP of 2.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(2,5-dihydropyrrol-1-yl)pyrrolidin-1-yl]-3-(2-methoxy-4-methylphenoxy)propan-1-one is sourced from PubChem (CID 98188578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).