[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone

C21H33N3O3 — CID 70713605

IUPAC[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CN2CCCC2)o1)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C21H33N3O3/c25-16-18-14-24(13-17(18)12-22-8-2-1-3-9-22)21(26)20-7-6-19(27-20)15-23-10-4-5-11-23/h6-7,17-18,25H,1-5,8-16H2/t17-,18-/m1/s1
InChIKeyJYVYXYKEYQWMFD-QZTJIDSGSA-N
MW375.51 g/mol
LogP2.04
Rot. Bonds6

About [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone

[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone (PubChem CID 70713605) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
PubChem CID70713605
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
SMILESO=C(c1ccc(CN2CCCC2)o1)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1
InChIInChI=1S/C21H33N3O3/c25-16-18-14-24(13-17(18)12-22-8-2-1-3-9-22)21(26)20-7-6-19(27-20)15-23-10-4-5-11-23/h6-7,17-18,25H,1-5,8-16H2/t17-,18-/m1/s1
InChIKeyJYVYXYKEYQWMFD-QZTJIDSGSA-N
XLogP2.04
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1,2-oxazol-5-yl)methanone
CID 133128773
[5-[(4-hydroxypiperidin-1-yl)methyl]furan-2-yl]-piperidin-1-ylmethanone
CID 15675405
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 70765948
[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 125175679
[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 72850046
[(3S,4S)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 133122748
oxalic acid;5-(piperidin-1-ylmethyl)furan-2-carboxylic acid
CID 45156284
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 131918948
(3,4-dimethylphenyl)-[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 70733888
N-cycloheptyl-1-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]piperidine-4-carboxamide
CID 131947127
[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-(5-ethyl-1,2-oxazol-3-yl)methanone
CID 72901671
[4-(dimethylamino)azepan-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 56897720

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
The IUPAC name of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone (CID 70713605) is [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
The canonical SMILES for [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone is O=C(c1ccc(CN2CCCC2)o1)N1C[C@@H](CN2CCCCC2)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
The InChIKey is JYVYXYKEYQWMFD-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H33N3O3/c25-16-18-14-24(13-17(18)12-22-8-2-1-3-9-22)21(26)20-7-6-19(27-20)15-23-10-4-5-11-23/h6-7,17-18,25H,1-5,8-16H2/t17-,18-/m1/s1.
What are the key properties of [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone?
[(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone has a molecular weight of 375.51 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(hydroxymethyl)-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 70713605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).