3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid

C18H24N2O5 — CID 124700679

IUPAC3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)C1
InChIInChI=1S/C18H24N2O5/c21-16-9-14(11-20(16)12-15-4-2-8-25-15)18(24)19-7-1-3-13(10-19)5-6-17(22)23/h2,4,8,13-14H,1,3,5-7,9-12H2,(H,22,23)/t13-,14+/m0/s1
InChIKeyGSKPSSSSUJRDQD-UONOGXRCSA-N
MW348.40 g/mol
LogP1.73
Rot. Bonds6

About 3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid

3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid (PubChem CID 124700679) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
PubChem CID124700679
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
SMILESO=C(O)CC[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)C1
InChIInChI=1S/C18H24N2O5/c21-16-9-14(11-20(16)12-15-4-2-8-25-15)18(24)19-7-1-3-13(10-19)5-6-17(22)23/h2,4,8,13-14H,1,3,5-7,9-12H2,(H,22,23)/t13-,14+/m0/s1
InChIKeyGSKPSSSSUJRDQD-UONOGXRCSA-N
XLogP1.73
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(furan-2-ylmethyl)-4-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110886753
3-[(2R)-1-[(3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-2-yl]propanoic acid
CID 124701269
3-[(3S)-1-[(3S)-1-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124697164
3-[(3S)-1-[(3R)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid
CID 124700202
(4S)-1-(furan-2-ylmethyl)-4-[(3S)-3-pyrazol-1-ylpiperidine-1-carbonyl]pyrrolidin-2-one
CID 95273779
1-(furan-2-ylmethyl)-4-[4-(4-methylpiperidine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 55950449
1-(furan-2-ylmethyl)-4-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 110023696
1-(furan-2-ylmethyl)-4-[4-(4-hydroxyphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 112763061
4-(4-benzhydrylpiperazine-1-carbonyl)-1-(furan-2-ylmethyl)pyrrolidin-2-one
CID 43002728
6-[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119137350
1-[1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 119256642
1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 50873925

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid (CID 124700679) is 3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid is O=C(O)CC[C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(Cc3ccco3)C2)C1.
What is the InChIKey of 3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
The InChIKey is GSKPSSSSUJRDQD-UONOGXRCSA-N. The full InChI is InChI=1S/C18H24N2O5/c21-16-9-14(11-20(16)12-15-4-2-8-25-15)18(24)19-7-1-3-13(10-19)5-6-17(22)23/h2,4,8,13-14H,1,3,5-7,9-12H2,(H,22,23)/t13-,14+/m0/s1.
What are the key properties of 3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid?
3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid has a molecular weight of 348.40 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-1-[(3R)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carbonyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 124700679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).