[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone

C16H24N2O4 — CID 72850046

IUPAC[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
SMILESC[C@@]1(O)CCN(C(=O)c2ccc(CN3CCCC3)o2)C[C@@H]1O
InChIInChI=1S/C16H24N2O4/c1-16(21)6-9-18(11-14(16)19)15(20)13-5-4-12(22-13)10-17-7-2-3-8-17/h4-5,14,19,21H,2-3,6-11H2,1H3/t14-,16+/m0/s1
InChIKeyHXHHBVXTNQVOKG-GOEBONIOSA-N
MW308.38 g/mol
LogP0.83
Rot. Bonds3

About [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone

[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone (PubChem CID 72850046) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
PubChem CID72850046
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
SMILESC[C@@]1(O)CCN(C(=O)c2ccc(CN3CCCC3)o2)C[C@@H]1O
InChIInChI=1S/C16H24N2O4/c1-16(21)6-9-18(11-14(16)19)15(20)13-5-4-12(22-13)10-17-7-2-3-8-17/h4-5,14,19,21H,2-3,6-11H2,1H3/t14-,16+/m0/s1
InChIKeyHXHHBVXTNQVOKG-GOEBONIOSA-N
XLogP0.83
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-3-hydroxy-4-(hydroxymethyl)-4-propylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 164691604
[(3R,4R)-4-hydroxy-4-(2-methoxyethyl)-3-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 72859934
[5-[(4-hydroxypiperidin-1-yl)methyl]furan-2-yl]-piperidin-1-ylmethanone
CID 15675405
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 70713605
[4-(dimethylamino)azepan-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 56897720
[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 125175679
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948
formic acid;(6R,11R)-11-hydroxy-8-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-2,8-diazaspiro[5.5]undecan-1-one
CID 166599048
[4-(4-methoxyphenyl)piperazin-1-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone
CID 35333195
[(3R)-3-hydroxy-3,4,4-trimethylpyrrolidin-1-yl]-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]methanone
CID 72901420
[5-(pyrrolidin-1-ylmethyl)furan-2-yl]-[4-(trifluoromethoxy)piperidin-1-yl]methanone
CID 163309144
oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 45156284

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
The IUPAC name of [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone (CID 72850046) is [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone.
What is the SMILES notation for [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
The canonical SMILES for [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone is C[C@@]1(O)CCN(C(=O)c2ccc(CN3CCCC3)o2)C[C@@H]1O.
What is the InChIKey of [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
The InChIKey is HXHHBVXTNQVOKG-GOEBONIOSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-16(21)6-9-18(11-14(16)19)15(20)13-5-4-12(22-13)10-17-7-2-3-8-17/h4-5,14,19,21H,2-3,6-11H2,1H3/t14-,16+/m0/s1.
What are the key properties of [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone has a molecular weight of 308.38 g/mol, XLogP of 0.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 72850046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).