[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone

C17H28N2O4 — CID 133120193

IUPAC[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2CC[C@@H](N(C)C)[C@@H](CCCO)C2)o1
InChIInChI=1S/C17H28N2O4/c1-18(2)15-8-9-19(11-13(15)5-4-10-20)17(21)16-7-6-14(23-16)12-22-3/h6-7,13,15,20H,4-5,8-12H2,1-3H3/t13-,15+/m0/s1
InChIKeyKLMMTTTZZMPMBZ-DZGCQCFKSA-N
MW324.42 g/mol
LogP1.59
Rot. Bonds7

About [(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone

[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone (PubChem CID 133120193) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is [(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
PubChem CID133120193
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
SMILESCOCc1ccc(C(=O)N2CC[C@@H](N(C)C)[C@@H](CCCO)C2)o1
InChIInChI=1S/C17H28N2O4/c1-18(2)15-8-9-19(11-13(15)5-4-10-20)17(21)16-7-6-14(23-16)12-22-3/h6-7,13,15,20H,4-5,8-12H2,1-3H3/t13-,15+/m0/s1
InChIKeyKLMMTTTZZMPMBZ-DZGCQCFKSA-N
XLogP1.59
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone with MolForge

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Related Compounds

3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-(methoxymethyl)furan-2-yl]methanone
CID 119635590
[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-pyrrolidin-1-ylphenyl)methanone
CID 72888524
[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 133138412
[5-(methoxymethyl)furan-2-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488456
[(3R)-4-(cyclohexylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 95896526
[(3R,4S)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-(4-methoxyquinolin-2-yl)methanone
CID 72868339
[5-(methoxymethyl)furan-2-yl]-[(3R)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 26333907
[(3S)-3-[2-(4-fluorophenyl)ethyl]piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 95564079
[5-(methoxymethyl)furan-2-yl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 78882361
(4-chloro-1,3-dimethylpyrazol-5-yl)-[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]methanone
CID 133123724
[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[5-(methoxymethyl)furan-2-yl]methanone;hydrochloride
CID 120658032
(2R)-6-[5-(methoxymethyl)furan-2-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129467286

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone?
The IUPAC name of [(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone (CID 133120193) is [(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone.
What is the SMILES notation for [(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone?
The canonical SMILES for [(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone is COCc1ccc(C(=O)N2CC[C@@H](N(C)C)[C@@H](CCCO)C2)o1.
What is the InChIKey of [(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone?
The InChIKey is KLMMTTTZZMPMBZ-DZGCQCFKSA-N. The full InChI is InChI=1S/C17H28N2O4/c1-18(2)15-8-9-19(11-13(15)5-4-10-20)17(21)16-7-6-14(23-16)12-22-3/h6-7,13,15,20H,4-5,8-12H2,1-3H3/t13-,15+/m0/s1.
What are the key properties of [(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone?
[(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone has a molecular weight of 324.42 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(dimethylamino)-3-(3-hydroxypropyl)piperidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone is sourced from PubChem (CID 133120193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).