4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

C18H23NO5S — CID 95889126

IUPAC4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@@H]2CCN(C(=O)C3CCS(=O)(=O)CC3)C2)cc1
InChIInChI=1S/C18H23NO5S/c20-17(15-6-9-25(23,24)10-7-15)19-8-5-14(12-19)11-13-1-3-16(4-2-13)18(21)22/h1-4,14-15H,5-12H2,(H,21,22)/t14-/m0/s1
InChIKeyRQHTVSHYQYAYIX-AWEZNQCLSA-N
MW365.45 g/mol
LogP1.60
Rot. Bonds4

About 4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid

4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 95889126) has the molecular formula C18H23NO5S and a molecular weight of 365.45 g/mol. Its IUPAC name is 4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID95889126
Molecular FormulaC18H23NO5S
Molecular Weight365.45 g/mol
Exact Mass365.13
IUPAC Name4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(C[C@@H]2CCN(C(=O)C3CCS(=O)(=O)CC3)C2)cc1
InChIInChI=1S/C18H23NO5S/c20-17(15-6-9-25(23,24)10-7-15)19-8-5-14(12-19)11-13-1-3-16(4-2-13)18(21)22/h1-4,14-15H,5-12H2,(H,21,22)/t14-/m0/s1
InChIKeyRQHTVSHYQYAYIX-AWEZNQCLSA-N
XLogP1.60
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.45
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334
cyclobutyl-[(3S)-3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]methanone
CID 97133116
[(3R)-1,1-dioxothiolan-3-yl]-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 124954485
4-[[1-(4-piperidin-1-ylbenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 166621031
4-[[(3S)-1-propan-2-yloxycarbonylpyrrolidin-3-yl]methyl]benzoic acid
CID 95866884
(1,1-dioxothiolan-3-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62372380
[3-[(4-hydroxyphenyl)methyl]pyrrolidin-1-yl]-[1-(pyridine-4-carbonyl)piperidin-4-yl]methanone
CID 166623326
4-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidine-1-carbonyl]-N,N-dimethylpiperidine-1-carboxamide
CID 70718118
4-[[(3S)-1-(thiophene-2-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 95873674
4-[[1-(3-ethoxypropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 56910343
4-[[1-(3-pyridin-3-ylpropanoyl)pyrrolidin-3-yl]methyl]benzoic acid
CID 70736736
4-[[1-(oxane-4-carbonyl)piperidin-4-yl]methyl]benzamide
CID 91911366

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 95889126) is 4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(C[C@@H]2CCN(C(=O)C3CCS(=O)(=O)CC3)C2)cc1.
What is the InChIKey of 4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is RQHTVSHYQYAYIX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23NO5S/c20-17(15-6-9-25(23,24)10-7-15)19-8-5-14(12-19)11-13-1-3-16(4-2-13)18(21)22/h1-4,14-15H,5-12H2,(H,21,22)/t14-/m0/s1.
What are the key properties of 4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid?
4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 365.45 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(1,1-dioxothiane-4-carbonyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 95889126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).