(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid

C13H17NO3S — CID 88882136

IUPAC(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
SMILESO=C(S)C1C(C(=O)N2CCCCC2)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H17NO3S/c15-12(14-6-2-1-3-7-14)10-8-4-5-9(17-8)11(10)13(16)18/h4-5,8-11H,1-3,6-7H2,(H,16,18)/t8-,9+,10?,11?/m0/s1
InChIKeyFMDQTQZURZLJPO-IZUQBHJASA-N
MW267.35 g/mol
LogP1.02
Rot. Bonds2

About (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid

(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid (PubChem CID 88882136) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid.

Molecular Properties

Compound Name(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
PubChem CID88882136
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid
SMILESO=C(S)C1C(C(=O)N2CCCCC2)[C@@H]2C=C[C@H]1O2
InChIInChI=1S/C13H17NO3S/c15-12(14-6-2-1-3-7-14)10-8-4-5-9(17-8)11(10)13(16)18/h4-5,8-11H,1-3,6-7H2,(H,16,18)/t8-,9+,10?,11?/m0/s1
InChIKeyFMDQTQZURZLJPO-IZUQBHJASA-N
XLogP1.02
TPSA46.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2R,3R,4R)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51410943
(1R,2R,3S,4R)-3-(azepane-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124712441
(1R,4S)-3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 160702514
(1R,2S,3S,4R)-3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124713500
3-(morpholine-4-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3151273
(1S,2R,3S,4R)-3-(4-carbamoylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11888473
(1R,2R,3R,4S)-3-[(3S)-3-methylpiperidine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100761821
(1S,2R,3S,4S)-3-(4-phenylpiperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98135485
(1S,2S,3R,4R)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 100741908
3-(3,5-dimethylpiperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11837919
azepan-1-yl(6-bicyclo[3.1.0]hexanyl)methanone
CID 79600645
3-[4-(4-chlorophenyl)piperazine-1-carbonyl]-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4111866

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid?
The IUPAC name of (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid (CID 88882136) is (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid.
What is the SMILES notation for (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid?
The canonical SMILES for (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid is O=C(S)C1C(C(=O)N2CCCCC2)[C@@H]2C=C[C@H]1O2.
What is the InChIKey of (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid?
The InChIKey is FMDQTQZURZLJPO-IZUQBHJASA-N. The full InChI is InChI=1S/C13H17NO3S/c15-12(14-6-2-1-3-7-14)10-8-4-5-9(17-8)11(10)13(16)18/h4-5,8-11H,1-3,6-7H2,(H,16,18)/t8-,9+,10?,11?/m0/s1.
What are the key properties of (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid?
(1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid has a molecular weight of 267.35 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3-(piperidine-1-carbonyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carbothioic S-acid is sourced from PubChem (CID 88882136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).