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

C18H25N3O4 — CID 124871162

IUPAC(1R,6S)-6-[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCc1noc([C@@H]2CCCN(C(=O)[C@H]3CC=CC[C@H]3C(=O)O)C2)n1
InChIInChI=1S/C18H25N3O4/c1-2-6-15-19-16(25-20-15)12-7-5-10-21(11-12)17(22)13-8-3-4-9-14(13)18(23)24/h3-4,12-14H,2,5-11H2,1H3,(H,23,24)/t12-,13+,14-/m1/s1
InChIKeyKPPQVKKMISVJQV-HZSPNIEDSA-N
MW347.42 g/mol
LogP2.40
Rot. Bonds5

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

(1R,6S)-6-[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 124871162) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is (1R,6S)-6-[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID124871162
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name(1R,6S)-6-[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCCc1noc([C@@H]2CCCN(C(=O)[C@H]3CC=CC[C@H]3C(=O)O)C2)n1
InChIInChI=1S/C18H25N3O4/c1-2-6-15-19-16(25-20-15)12-7-5-10-21(11-12)17(22)13-8-3-4-9-14(13)18(23)24/h3-4,12-14H,2,5-11H2,1H3,(H,23,24)/t12-,13+,14-/m1/s1
InChIKeyKPPQVKKMISVJQV-HZSPNIEDSA-N
XLogP2.40
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125131675
trans-(1S,2S)-2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
CID 125131677
[(1S)-cyclohex-3-en-1-yl]-[(3S)-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 94208001
(3S)-3-(3-ethyl-1,2,4-oxadiazol-5-yl)-N,N-dimethylpiperidine-1-carboxamide
CID 97193337
[3-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 56728060
[3-(3-ethyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-(furan-2-yl)methanone
CID 56728046
6-(3-ethyl-1,2,4-oxadiazol-5-yl)cyclohex-3-ene-1-carboxylic acid
CID 43150102
6-(2-ethylmorpholine-4-carbonyl)cyclohex-3-ene-1-carboxylic acid
CID 43562560
(1S,6S)-6-[(2S)-2-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 51984943
(3R)-3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-N-[[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxamide
CID 125438766
(3-methyl-1,2-oxazol-5-yl)-[4-(3-propyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]methanone
CID 51984864
[2-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carbonyl]spiro[3.3]heptan-6-yl]-[(3R)-3-[3-(3-phenylpropyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methanone
CID 177345071

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 124871162) is (1R,6S)-6-[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is CCCc1noc([C@@H]2CCCN(C(=O)[C@H]3CC=CC[C@H]3C(=O)O)C2)n1.
What is the InChIKey of (1R,6S)-6-[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is KPPQVKKMISVJQV-HZSPNIEDSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-2-6-15-19-16(25-20-15)12-7-5-10-21(11-12)17(22)13-8-3-4-9-14(13)18(23)24/h3-4,12-14H,2,5-11H2,1H3,(H,23,24)/t12-,13+,14-/m1/s1.
What are the key properties of (1R,6S)-6-[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 347.42 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[(3R)-3-(3-propyl-1,2,4-oxadiazol-5-yl)piperidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 124871162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).