(1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid

C13H20N2O3S — CID 88529177

IUPAC(1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid
SMILESCN1CCN(C(=O)C2C(C(=O)S)[C@H]3CC[C@@H]2O3)CC1
InChIInChI=1S/C13H20N2O3S/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(18-8)11(10)13(17)19/h8-11H,2-7H2,1H3,(H,17,19)/t8-,9+,10?,11?/m0/s1
InChIKeyVQLCHZNLJYVXJV-IZUQBHJASA-N
MW284.38 g/mol
LogP0.01
Rot. Bonds2

About (1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid

(1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid (PubChem CID 88529177) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is (1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid.

Molecular Properties

Compound Name(1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid
PubChem CID88529177
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name(1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid
SMILESCN1CCN(C(=O)C2C(C(=O)S)[C@H]3CC[C@@H]2O3)CC1
InChIInChI=1S/C13H20N2O3S/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(18-8)11(10)13(17)19/h8-11H,2-7H2,1H3,(H,17,19)/t8-,9+,10?,11?/m0/s1
InChIKeyVQLCHZNLJYVXJV-IZUQBHJASA-N
XLogP0.01
TPSA49.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(4-methylpiperazin-1-yl)-[3-(oxomethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methanone;yttrium
CID 140738693
(1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 45101432
(1R,2R,3S,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 18558123
methyl (1R,4S)-3-(4-methylpiperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 153374953
2,2-dimethylpropanoyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 158476151
(1R,4S)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 59351952
(1-methylazetidin-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 145087552
chloromethyl ethyl carbonate;ethoxycarbonyloxymethyl (1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate;methane;(1R,2S,3R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 167703203
(1R,2R,3S,4R)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716964
(1S,4R)-3-(piperazin-4-ium-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 58520546
[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 109145589
(1S,2R,3S,4S)-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98368835

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid?
The IUPAC name of (1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid (CID 88529177) is (1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid.
What is the SMILES notation for (1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid?
The canonical SMILES for (1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid is CN1CCN(C(=O)C2C(C(=O)S)[C@H]3CC[C@@H]2O3)CC1.
What is the InChIKey of (1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid?
The InChIKey is VQLCHZNLJYVXJV-IZUQBHJASA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-14-4-6-15(7-5-14)12(16)10-8-2-3-9(18-8)11(10)13(17)19/h8-11H,2-7H2,1H3,(H,17,19)/t8-,9+,10?,11?/m0/s1.
What are the key properties of (1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid?
(1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid has a molecular weight of 284.38 g/mol, XLogP of 0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-(4-methylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]heptane-2-carbothioic S-acid is sourced from PubChem (CID 88529177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).