1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one

C18H21NOS — CID 110868759

IUPAC1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one
SMILESCC1CN(C(=O)CCc2cccs2)CC1c1ccccc1
InChIInChI=1S/C18H21NOS/c1-14-12-19(13-17(14)15-6-3-2-4-7-15)18(20)10-9-16-8-5-11-21-16/h2-8,11,14,17H,9-10,12-13H2,1H3
InChIKeyMJHGSCCNTJBQSP-UHFFFAOYSA-N
MW299.44 g/mol
LogP3.94
Rot. Bonds4

About 1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one

1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one (PubChem CID 110868759) has the molecular formula C18H21NOS and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one.

Molecular Properties

Compound Name1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one
PubChem CID110868759
Molecular FormulaC18H21NOS
Molecular Weight299.44 g/mol
Exact Mass299.13
IUPAC Name1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one
SMILESCC1CN(C(=O)CCc2cccs2)CC1c1ccccc1
InChIInChI=1S/C18H21NOS/c1-14-12-19(13-17(14)15-6-3-2-4-7-15)18(20)10-9-16-8-5-11-21-16/h2-8,11,14,17H,9-10,12-13H2,1H3
InChIKeyMJHGSCCNTJBQSP-UHFFFAOYSA-N
XLogP3.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 120748668
(3S,4S)-4-methyl-1-(6-thiophen-2-ylhexanoyl)pyrrolidine-3-carboxylic acid
CID 120952295
1-[3-methyl-4-(2-phenylethyl)piperazin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 110658208
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 120745997
1-(4-hydroxypiperidin-1-yl)-3-thiophen-2-ylpropan-1-one
CID 43416005
1-[(3R)-3-aminopyrrolidin-1-yl]-3-thiophen-2-ylpropan-1-one;hydrochloride
CID 119410848
2-methyl-2-[1-(3-thiophen-2-ylpropanoyl)piperidin-3-yl]propanoic acid
CID 83198787
2-[4-(3-thiophen-2-ylpropanoyl)morpholin-2-yl]acetic acid
CID 66421747
1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 102961373
1-(1,3-oxazolidin-3-yl)-3-thiophen-2-ylpropan-1-one
CID 110740009
(3R,4S)-1-(3-methylsulfanylpropanoyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 133129117

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one?
The IUPAC name of 1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one (CID 110868759) is 1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one.
What is the SMILES notation for 1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one?
The canonical SMILES for 1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one is CC1CN(C(=O)CCc2cccs2)CC1c1ccccc1.
What is the InChIKey of 1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one?
The InChIKey is MJHGSCCNTJBQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NOS/c1-14-12-19(13-17(14)15-6-3-2-4-7-15)18(20)10-9-16-8-5-11-21-16/h2-8,11,14,17H,9-10,12-13H2,1H3.
What are the key properties of 1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one?
1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one has a molecular weight of 299.44 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-4-phenylpyrrolidin-1-yl)-3-thiophen-2-ylpropan-1-one is sourced from PubChem (CID 110868759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).