[(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone

C17H26N2O3S — CID 133128163

IUPAC[(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CO)[C@@H](CN3CCC(O)CC3)C2)s1
InChIInChI=1S/C17H26N2O3S/c1-12-2-3-16(23-12)17(22)19-9-13(14(10-19)11-20)8-18-6-4-15(21)5-7-18/h2-3,13-15,20-21H,4-11H2,1H3/t13-,14-/m0/s1
InChIKeyODNDSCBEUXNFNU-KBPBESRZSA-N
MW338.47 g/mol
LogP1.19
Rot. Bonds4

About [(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone

[(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 133128163) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is [(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID133128163
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name[(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2C[C@@H](CO)[C@@H](CN3CCC(O)CC3)C2)s1
InChIInChI=1S/C17H26N2O3S/c1-12-2-3-16(23-12)17(22)19-9-13(14(10-19)11-20)8-18-6-4-15(21)5-7-18/h2-3,13-15,20-21H,4-11H2,1H3/t13-,14-/m0/s1
InChIKeyODNDSCBEUXNFNU-KBPBESRZSA-N
XLogP1.19
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 70717193
(2,5-difluorophenyl)-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 72894100
[3-(aminomethyl)-4-methylpiperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 114960623
[(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 133132672
1-[(3R,4R)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-2-(2,4,6-trifluorophenyl)ethanone
CID 72914351
1-[5-[(3S,4S)-3-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]ethanone
CID 133113689
[(3R,4R)-3-(hydroxymethyl)-4-[[2-methoxyethyl(methyl)amino]methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 70749653
(5-chlorothiophen-2-yl)-[(3R,4R)-3-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70779496
formic acid;3-[(4-hydroxypiperidin-1-yl)methyl]-8-(5-methylthiophene-2-carbonyl)-2-oxa-8-azaspiro[4.5]decan-1-one
CID 172913400
[(3aS,4S,6aR)-4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(5-methylthiophen-2-yl)methanone
CID 170558636
1-(5-methylthiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 18072986
[4-[[(2R,6R)-2,6-dimethylmorpholin-4-yl]methyl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 95159159

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 133128163) is [(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2C[C@@H](CO)[C@@H](CN3CCC(O)CC3)C2)s1.
What is the InChIKey of [(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is ODNDSCBEUXNFNU-KBPBESRZSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-12-2-3-16(23-12)17(22)19-9-13(14(10-19)11-20)8-18-6-4-15(21)5-7-18/h2-3,13-15,20-21H,4-11H2,1H3/t13-,14-/m0/s1.
What are the key properties of [(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone?
[(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 338.47 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(hydroxymethyl)-4-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 133128163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).