2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone

C18H25NO2S — CID 72867420

IUPAC2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CSCC1CC1)N1CCC(Cc2cccc(CO)c2)C1
InChIInChI=1S/C18H25NO2S/c20-11-17-3-1-2-15(9-17)8-16-6-7-19(10-16)18(21)13-22-12-14-4-5-14/h1-3,9,14,16,20H,4-8,10-13H2
InChIKeyYZCQQTCPQUPCLJ-UHFFFAOYSA-N
MW319.47 g/mol
LogP2.71
Rot. Bonds7

About 2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone

2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone (PubChem CID 72867420) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is 2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
PubChem CID72867420
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
SMILESO=C(CSCC1CC1)N1CCC(Cc2cccc(CO)c2)C1
InChIInChI=1S/C18H25NO2S/c20-11-17-3-1-2-15(9-17)8-16-6-7-19(10-16)18(21)13-22-12-14-4-5-14/h1-3,9,14,16,20H,4-8,10-13H2
InChIKeyYZCQQTCPQUPCLJ-UHFFFAOYSA-N
XLogP2.71
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-cyclopropyl-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 72847288
1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 72852178
2-(benzotriazol-2-yl)-1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 97208320
2-[cyclopentyl(methyl)amino]-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72923466
1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-3-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 98806996
[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 72901658
[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-(2-pyrrolidin-1-ylphenyl)methanone
CID 97201397
1-[(3R)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)ethanone
CID 97130234
(5-chlorothiophen-2-yl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97211126
(2,5-dimethylphenyl)-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97207529
3-[2-[(3S)-3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 97150971
3-benzylsulfanyl-1-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]propan-1-one
CID 97201109

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone (CID 72867420) is 2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone is O=C(CSCC1CC1)N1CCC(Cc2cccc(CO)c2)C1.
What is the InChIKey of 2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
The InChIKey is YZCQQTCPQUPCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2S/c20-11-17-3-1-2-15(9-17)8-16-6-7-19(10-16)18(21)13-22-12-14-4-5-14/h1-3,9,14,16,20H,4-8,10-13H2.
What are the key properties of 2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone?
2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone has a molecular weight of 319.47 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethylsulfanyl)-1-[3-[[3-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 72867420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).