(1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

C16H21N3O4 — CID 51984943

IUPAC(1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1noc([C@@H]2CCCCN2C(=O)[C@H]2CC=CC[C@@H]2C(=O)O)n1
InChIInChI=1S/C16H21N3O4/c1-10-17-14(23-18-10)13-8-4-5-9-19(13)15(20)11-6-2-3-7-12(11)16(21)22/h2-3,11-13H,4-9H2,1H3,(H,21,22)/t11-,12-,13-/m0/s1
InChIKeyXPSVZQYBIWQLRI-AVGNSLFASA-N
MW319.36 g/mol
LogP2.10
Rot. Bonds3

About (1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 51984943) has the molecular formula C16H21N3O4 and a molecular weight of 319.36 g/mol. Its IUPAC name is (1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID51984943
Molecular FormulaC16H21N3O4
Molecular Weight319.36 g/mol
Exact Mass319.15
IUPAC Name(1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1noc([C@@H]2CCCCN2C(=O)[C@H]2CC=CC[C@@H]2C(=O)O)n1
InChIInChI=1S/C16H21N3O4/c1-10-17-14(23-18-10)13-8-4-5-9-19(13)15(20)11-6-2-3-7-12(11)16(21)22/h2-3,11-13H,4-9H2,1H3,(H,21,22)/t11-,12-,13-/m0/s1
InChIKeyXPSVZQYBIWQLRI-AVGNSLFASA-N
XLogP2.10
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]propan-1-one
CID 53338089
furan-3-yl-[(2R)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 95110697
6-(3-methyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150093
[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 91783633
N-ethyl-2-(3-methyl-1,2,4-oxadiazol-5-yl)azepane-1-carboxamide
CID 110196408
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 90564068
3-[2-(dimethylamino)pyrimidin-5-yl]-1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]prop-2-en-1-one
CID 171139383
5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidine-1-carbonyl]pyran-2-one
CID 90564221
(5-bromopyrimidin-2-yl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]methanone
CID 155954695
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]butan-1-one
CID 90564067
1-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-4-piperidin-1-ylbutan-1-one
CID 72924183
(3,6-dimethyl-1-benzofuran-2-yl)-[2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 70740941

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 51984943) is (1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is Cc1noc([C@@H]2CCCCN2C(=O)[C@H]2CC=CC[C@@H]2C(=O)O)n1.
What is the InChIKey of (1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XPSVZQYBIWQLRI-AVGNSLFASA-N. The full InChI is InChI=1S/C16H21N3O4/c1-10-17-14(23-18-10)13-8-4-5-9-19(13)15(20)11-6-2-3-7-12(11)16(21)22/h2-3,11-13H,4-9H2,1H3,(H,21,22)/t11-,12-,13-/m0/s1.
What are the key properties of (1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 51984943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).