3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

C17H26N2O4 — CID 133131291

IUPAC3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccco1)N1C[C@@H](CO)[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C17H26N2O4/c20-13-15-12-19(17(21)4-3-16-2-1-7-23-16)11-14(15)10-18-5-8-22-9-6-18/h1-2,7,14-15,20H,3-6,8-13H2/t14-,15-/m0/s1
InChIKeyGERKDTCHXIJAHU-GJZGRUSLSA-N
MW322.40 g/mol
LogP0.61
Rot. Bonds6

About 3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one

3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one (PubChem CID 133131291) has the molecular formula C17H26N2O4 and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
PubChem CID133131291
Molecular FormulaC17H26N2O4
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC Name3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
SMILESO=C(CCc1ccco1)N1C[C@@H](CO)[C@@H](CN2CCOCC2)C1
InChIInChI=1S/C17H26N2O4/c20-13-15-12-19(17(21)4-3-16-2-1-7-23-16)11-14(15)10-18-5-8-22-9-6-18/h1-2,7,14-15,20H,3-6,8-13H2/t14-,15-/m0/s1
InChIKeyGERKDTCHXIJAHU-GJZGRUSLSA-N
XLogP0.61
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3S,4S)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-3-(furan-2-yl)propan-1-one
CID 133128691
1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-3-pyridin-2-ylpropan-1-one
CID 133139254
3-(3-chloro-1,2-oxazol-5-yl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 72849128
3-(3-fluorophenyl)-1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one
CID 70721262
2-(2-fluorophenyl)-1-[3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 78085563
1-[2-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-oxoethyl]pyridin-2-one
CID 72863684
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(furan-2-yl)propan-1-one
CID 114509981
1-[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-2-indazol-2-ylethanone
CID 70716665
(4-chlorophenyl)-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 133134656
4-[3-(furan-2-yl)propanoyl]morpholine-2-carbothioamide
CID 79674928
[(3R,4R)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 70717193
1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 133109858

Frequently Asked Questions

What is the IUPAC name of 3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one (CID 133131291) is 3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one is O=C(CCc1ccco1)N1C[C@@H](CO)[C@@H](CN2CCOCC2)C1.
What is the InChIKey of 3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is GERKDTCHXIJAHU-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H26N2O4/c20-13-15-12-19(17(21)4-3-16-2-1-7-23-16)11-14(15)10-18-5-8-22-9-6-18/h1-2,7,14-15,20H,3-6,8-13H2/t14-,15-/m0/s1.
What are the key properties of 3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one?
3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 322.40 g/mol, XLogP of 0.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(furan-2-yl)-1-[(3S,4S)-3-(hydroxymethyl)-4-(morpholin-4-ylmethyl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 133131291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).